N3-ethyl-N1-[2-methyl-4-(methylcarbamoyl)phenyl]pyrrolidine-1,3-dicarboxamide

• ChemBase编号: 317087
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C(=O)(N1CC(C(=O)NCC)CC1)Nc1c(cc(C(=O)NC)cc1)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)Nc1ccc(cc1C)C(=O)NC
• InChI: InChI=1S/C17H24N4O3/c1-4-19-16(23)13-7-8-21(10-13)17(24)20-14-6-5-12(9-11(14)2)15(22)18-3/h5-6,9,13H,4,7-8,10H2,1-3H3,(H,18,22)(H,19,23)(H,20,24)
• InChIKey: QMEUQMIMDKVYMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-ethyl-N1-[2-methyl-4-(methylcarbamoyl)phenyl]pyrrolidine-1,3-dicarboxamide
• IUPAC传统名: N3-ethyl-N1-[2-methyl-4-(methylcarbamoyl)phenyl]pyrrolidine-1,3-dicarboxamide
• 别名: N~3~-ethyl-N~1~-{2-methyl-4-[(methylamino)carbonyl]phenyl}pyrrolidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.946025
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.47049102
• LogD (pH = 7.4): 0.4704902
• Log P: 0.47049138
• 摩尔折射率: 93.5018 cm^3
• 极化性: 34.34962 Å^3
• 极化表面积: 90.54 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: 3
• 质子供体: 3
• Log P: -0.19
• LOG S: -2.77
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4