1-[2-(dimethylamino)ethyl]-N-{[3-(methylcarbamoyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 828297
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)CC(C(=O)NCc2cc(C(=O)NC)ccc2)C1)CCN(C)C
• Canonical SMILES: CNC(=O)c1cccc(c1)CNC(=O)C1CC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C18H26N4O3/c1-19-17(24)14-6-4-5-13(9-14)11-20-18(25)15-10-16(23)22(12-15)8-7-21(2)3/h4-6,9,15H,7-8,10-12H2,1-3H3,(H,19,24)(H,20,25)
• InChIKey: APXLDLCATNTIBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-{[3-(methylcarbamoyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-{[3-(methylcarbamoyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-{3-[(methylamino)carbonyl]benzyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.706583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5977895
• LogD (pH = 7.4): -1.8424754
• Log P: -0.7431138
• 摩尔折射率: 96.5662 cm^3
• 极化性: 36.64782 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.24
• LOG S: -1.98
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7