N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 565006
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CNC(=O)c1c(N2CCCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C19H20N4O2/c24-18(14-5-1-2-6-17(14)23-9-3-4-10-23)20-12-13-7-8-15-16(11-13)22-19(25)21-15/h1-2,5-8,11H,3-4,9-10,12H2,(H,20,24)(H2,21,22,25)
• InChIKey: TWIMRDWDQQPIPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]-2-(pyrrolidin-1-yl)benzamide
• 别名: N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.703846
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.457537
• LogD (pH = 7.4): 2.4580317
• Log P: 2.4580402
• 摩尔折射率: 100.5521 cm^3
• 极化性: 35.805775 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.81
• LOG S: -4.05
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 4