N-[4-(4-methylbenzamido)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 338945
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: C(=O)(Nc1ccc(NC(=O)c2ccc(cc2)C)cc1)C1CNCC1
• Canonical SMILES: O=C(C1CNCC1)Nc1ccc(cc1)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H21N3O2/c1-13-2-4-14(5-3-13)18(23)21-16-6-8-17(9-7-16)22-19(24)15-10-11-20-12-15/h2-9,15,20H,10-12H2,1H3,(H,21,23)(H,22,24)
• InChIKey: BEZCFLYVVNGWSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-methylbenzamido)phenyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-[4-(4-methylbenzamido)phenyl]pyrrolidine-3-carboxamide
• 别名: N-{4-[(4-methylbenzoyl)amino]phenyl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.877729
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.60334206
• LogD (pH = 7.4): -0.23378018
• Log P: 2.631179
• 摩尔折射率: 97.1723 cm^3
• 极化性: 35.900803 Å^3
• 极化表面积: 70.23 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: 1.98
• LOG S: -3.25
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4