1-ethyl-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 318511
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)C1CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C17H22N4O2/c1-3-21-11-12(10-16(21)22)17(23)18-9-8-15-19-13-6-4-5-7-14(13)20(15)2/h4-7,12H,3,8-11H2,1-2H3,(H,18,23)
• InChIKey: QVSMJBULCLMITR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.697378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16561459
• LogD (pH = 7.4): 0.3380856
• Log P: 0.3408467
• 摩尔折射率: 87.1542 cm^3
• 极化性: 34.66355 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.17
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5