1-(2-hydroxyethyl)-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 842010
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NCCC(=O)N1CCCC1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCCC(=O)N1CCCC1
• InChI: InChI=1S/C17H22N4O3/c22-10-9-21-12-19-14-11-13(3-4-15(14)21)17(24)18-6-5-16(23)20-7-1-2-8-20/h3-4,11-12,22H,1-2,5-10H2,(H,18,24)
• InChIKey: NTPGJSOHHNYQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.588613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4383429
• LogD (pH = 7.4): -0.37233225
• Log P: -0.37140256
• 摩尔折射率: 90.0732 cm^3
• 极化性: 35.080605 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.08
• LOG S: -2.85
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6