N-(2-{[(3-methylphenyl)methyl]carbamoyl}phenyl)pyrrolidine-3-carboxamide

• ChemBase编号: 332024
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(C(=O)NCc2cc(ccc2)C)c(NC(=O)C2CNCC2)cccc1
• Canonical SMILES: O=C(C1CNCC1)Nc1ccccc1C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C20H23N3O2/c1-14-5-4-6-15(11-14)12-22-20(25)17-7-2-3-8-18(17)23-19(24)16-9-10-21-13-16/h2-8,11,16,21H,9-10,12-13H2,1H3,(H,22,25)(H,23,24)
• InChIKey: UJVUXENRXKMGGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(3-methylphenyl)methyl]carbamoyl}phenyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(2-{[(3-methylphenyl)methyl]carbamoyl}phenyl)pyrrolidine-3-carboxamide
• 别名: N-(2-{[(3-methylbenzyl)amino]carbonyl}phenyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.496056
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.24643353
• LogD (pH = 7.4): 0.123253904
• Log P: 2.9880838
• 摩尔折射率: 100.2265 cm^3
• 极化性: 37.559944 Å^3
• 极化表面积: 70.23 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: 3
• Log P: 2.75
• LOG S: -4.01
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5