3-(1H-1,3-benzodiazol-2-yl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]azetidine-1-carboxamide

• ChemBase编号: 518379
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)Nc2cc(c(N3C(=O)CCC3)cc2)C)C1
• Canonical SMILES: O=C(N1CC(C1)c1nc2c([nH]1)cccc2)Nc1ccc(c(c1)C)N1CCCC1=O
• InChI: InChI=1S/C22H23N5O2/c1-14-11-16(8-9-19(14)27-10-4-7-20(27)28)23-22(29)26-12-15(13-26)21-24-17-5-2-3-6-18(17)25-21/h2-3,5-6,8-9,11,15H,4,7,10,12-13H2,1H3,(H,23,29)(H,24,25)
• InChIKey: AYOZRUHUFITLTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]azetidine-1-carboxamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]azetidine-1-carboxamide
• 别名: 3-(1H-benzimidazol-2-yl)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.691421
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0800931
• LogD (pH = 7.4): 2.2656217
• Log P: 2.2686663
• 摩尔折射率: 110.9439 cm^3
• 极化性: 42.801594 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 1.56
• LOG S: -3.37
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3