N-{4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl]phenyl}-2-methylbenzamide hydrochloride

• ChemBase编号: 154904
• 分子式: C27H30ClN3O2
• 平均质量: 463.999
• 单一同位素质量: 463.2026549
• SMILES: Cc1ccccc1C(=O)Nc1ccc(cc1)C(=O)N1CCCC(c2c1cccc2)N(C)C.Cl
• Canonical SMILES: O=C(N1CCCC(c2c1cccc2)N(C)C)c1ccc(cc1)NC(=O)c1ccccc1C.Cl
• InChI: InChI=1S/C27H29N3O2.ClH/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30;/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31);1H
• InChIKey: MOROBKPIULFQDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl]phenyl}-2-methylbenzamide hydrochloride
• IUPAC传统名: mozavaptan hydrochloride
• 别名: 5-(Dimethylamino)-1-[4-(2-methylbenzamido)benzoyl]-2,3,4,5-tetrahydro-1H-benzazepine hydrochloride; Mozavaptan hydrochloride; N-[4-(5-Dimethylamino-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide hydrochloride; OPC 31260 hydrochloride

登记号

• CAS号: 138470-70-9
• MDL号: MFCD11111965
• PubChem SID: 162249042
• PubChem CID: 636389

理论计算性质

• Acid pKa: 11.411557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8710676
• LogD (pH = 7.4): 3.555379
• Log P: 4.9414644
• 摩尔折射率: 131.036 cm^3
• 极化性: 49.17066 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥15 mg/mL
• 外观: white to tan powder

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C27H29N3O2 · HCl

详细说明

Sigma Aldrich - O1266

Caution
air-sensitive, hygroscopic, store with desiccant
Biochem/physiol Actions
OPC 31260 is a vasopressin V2 selective antagonist. Arginine vasopressin (AVP) plays an important part in circulatory and water homeostasis. The V2 receptor subtype is important in water retention, cardiac remodeling in congestive heart failure (CHF), and renal hemodynamic alterations, and is considered a target for polysystic kidney disease. OPC-31260 has been shown to inhibit the development of polycystic kidney disease in several animal models.