1-cyclopentyl-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 533395
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc2c([nH]1)cc(cc2)OC)C1CCCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H26N4O3/c1-27-15-6-7-16-17(11-15)23-18(22-16)8-9-21-20(26)13-10-19(25)24(12-13)14-4-2-3-5-14/h6-7,11,13-14H,2-5,8-10,12H2,1H3,(H,21,26)(H,22,23)
• InChIKey: DOLVMNNILPEMOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.744616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5962753
• LogD (pH = 7.4): 0.9499814
• Log P: 0.9573933
• 摩尔折射率: 100.3853 cm^3
• 极化性: 40.218197 Å^3
• 极化表面积: 87.32 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: 1.67
• LOG S: -3.33
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6