3-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase编号: 465080
• 分子式: C22H25ClN2O2
• 平均质量: 384.8991
• 单一同位素质量: 384.16045573
• SMILES: C(=O)(N1CCc2c(CC1)ccc(c2)OC)c1cc(c(N2CCCC2)cc1)Cl
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1ccc(c(c1)Cl)N1CCCC1
• InChI: InChI=1S/C22H25ClN2O2/c1-27-19-6-4-16-8-12-25(13-9-17(16)14-19)22(26)18-5-7-21(20(23)15-18)24-10-2-3-11-24/h4-7,14-15H,2-3,8-13H2,1H3
• InChIKey: HOBRYETVKKHEJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC传统名: 3-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepine
• 别名: 3-(3-chloro-4-pyrrolidin-1-ylbenzoyl)-7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.28447
• LogD (pH = 7.4): 4.284476
• Log P: 4.284476
• 摩尔折射率: 110.8446 cm^3
• 极化性: 41.550552 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.4
• LOG S: -5.76
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3