N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 636397
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc2c([nH]1)cccc2)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H21N5O2/c26-19-11-15(13-25(19)12-14-5-8-21-9-6-14)20(27)22-10-7-18-23-16-3-1-2-4-17(16)24-18/h1-6,8-9,15H,7,10-13H2,(H,22,27)(H,23,24)
• InChIKey: AUBQEIDRTRQWDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.805678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.06914831
• LogD (pH = 7.4): 0.26169792
• Log P: 0.26716337
• 摩尔折射率: 99.9646 cm^3
• 极化性: 39.753685 Å^3
• 极化表面积: 90.98 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: -0.03
• LOG S: -1.83
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6