N-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 819230
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: C(=O)(N1C(c2cc(OC)ccc2)CCC1)Nc1cc2[nH]c(=O)[nH]c2cc1OC
• Canonical SMILES: COc1cc2[nH]c(=O)[nH]c2cc1NC(=O)N1CCCC1c1cccc(c1)OC
• InChI: InChI=1S/C20H22N4O4/c1-27-13-6-3-5-12(9-13)17-7-4-8-24(17)20(26)23-16-10-14-15(11-18(16)28-2)22-19(25)21-14/h3,5-6,9-11,17H,4,7-8H2,1-2H3,(H,23,26)(H2,21,22,25)
• InChIKey: LDZNXWKHBDKLBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(6-methoxy-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
• 别名: N-(6-methoxy-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.698688
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3716211
• LogD (pH = 7.4): 2.3716006
• Log P: 2.3716214
• 摩尔折射率: 108.0781 cm^3
• 极化性: 39.23397 Å^3
• 极化表面积: 91.93 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: 4
• 质子供体: 3
• Log P: 2.37
• LOG S: -4.01
• 极化表面积: 99.45 Å^2
• 可自由旋转的化学键: 4