N-(2-{[2-(dimethylamino)ethyl]carbamoyl}phenyl)furan-2-carboxamide hydrochloride

• ChemBase编号: 122681
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: c1(c(NC(=O)c2occc2)cccc1)C(=O)NCCN(C)C.Cl
• Canonical SMILES: CN(CCNC(=O)c1ccccc1NC(=O)c1ccco1)C.Cl
• InChI: InChI=1S/C16H19N3O3.ClH/c1-19(2)10-9-17-15(20)12-6-3-4-7-13(12)18-16(21)14-8-5-11-22-14;/h3-8,11H,9-10H2,1-2H3,(H,17,20)(H,18,21);1H
• InChIKey: XXZGXEOOSKJPSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(dimethylamino)ethyl]carbamoyl}phenyl)furan-2-carboxamide hydrochloride
• IUPAC传统名: N-(2-{[2-(dimethylamino)ethyl]carbamoyl}phenyl)furan-2-carboxamide hydrochloride
• 别名: N-(2-((2-(dimethylamino)ethyl)carbamoyl)phenyl)furan-2-carboxamide hydrochloride

登记号

• PubChem SID: 162217034
• PubChem CID: 45371271

理论计算性质

• Acid pKa: 9.165736
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.017726
• LogD (pH = 7.4): 0.7225674
• Log P: 1.4947766
• 摩尔折射率: 85.9766 cm^3
• 极化性: 31.549658 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl