N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase编号: 413915
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)NC1CC(=O)N(C1)CC(C)(C)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC(C)(C)C)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C20H28N4O2/c1-14-21-16-7-5-6-8-17(16)24(14)10-9-18(25)22-15-11-19(26)23(12-15)13-20(2,3)4/h5-8,15H,9-13H2,1-4H3,(H,22,25)
• InChIKey: DKFGGRLEBHOWTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(2-methyl-1,3-benzodiazol-1-yl)propanamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-3-(2-methyl-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.71366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9224798
• LogD (pH = 7.4): 1.5802772
• Log P: 1.6039261
• 摩尔折射率: 100.0519 cm^3
• 极化性: 40.191536 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 3.47
• LOG S: -3.33
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6