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

• ChemBase编号: 860431
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(=O)n(c2c(n1C)ccc(NC(=O)N1C(c3c(OC)cccc3)CCC1)c2)C
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C21H24N4O3/c1-23-17-11-10-14(13-18(17)24(2)21(23)27)22-20(26)25-12-6-8-16(25)15-7-4-5-9-19(15)28-3/h4-5,7,9-11,13,16H,6,8,12H2,1-3H3,(H,22,26)
• InChIKey: UHSVWLCHKUCKHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.18982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6192915
• LogD (pH = 7.4): 2.6192908
• Log P: 2.6192915
• 摩尔折射率: 107.8467 cm^3
• 极化性: 40.369728 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.03
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 3