N2-{3-[(2-ethylphenyl)carbamoyl]phenyl}pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 637519
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)N)C(C(=O)Nc2cc(C(=O)Nc3c(CC)cccc3)ccc2)CCC1
• Canonical SMILES: CCc1ccccc1NC(=O)c1cccc(c1)NC(=O)C1CCCN1C(=O)N
• InChI: InChI=1S/C21H24N4O3/c1-2-14-7-3-4-10-17(14)24-19(26)15-8-5-9-16(13-15)23-20(27)18-11-6-12-25(18)21(22)28/h3-5,7-10,13,18H,2,6,11-12H2,1H3,(H2,22,28)(H,23,27)(H,24,26)
• InChIKey: QPQSEJJQIFVKFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{3-[(2-ethylphenyl)carbamoyl]phenyl}pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: N2-{3-[(2-ethylphenyl)carbamoyl]phenyl}pyrrolidine-1,2-dicarboxamide
• 别名: N~2~-(3-{[(2-ethylphenyl)amino]carbonyl}phenyl)pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• 极化性: 40.412384 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.942058
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6634321
• LogD (pH = 7.4): 2.663431
• Log P: 2.6634321
• 摩尔折射率: 109.7599 cm^3

Provided by Chembridge

• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 3
• Log P: 1.05
• LOG S: -2.87