N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 765315
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)NC1CC(=O)N(C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(CC1=O)NC(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H18N4O3/c1-26-14-8-6-13(7-9-14)23-11-12(10-17(23)24)20-19(25)18-21-15-4-2-3-5-16(15)22-18/h2-9,12H,10-11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: RODSHCAYDLOVDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1H-1,3-benzodiazole-2-carboxamide
• 别名: N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.821103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4549325
• LogD (pH = 7.4): 1.4411463
• Log P: 1.4553001
• 摩尔折射率: 94.7624 cm^3
• 极化性: 37.43502 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 1.84
• LOG S: -3.33
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4