2-[(3-{cyclopropyl[(2-methoxyphenyl)methyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 359138
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N(C(=O)c1cc(NCC(=O)O)ccc1)(Cc1c(OC)cccc1)C1CC1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1cccc(c1)NCC(=O)O)C1CC1
• InChI: InChI=1S/C20H22N2O4/c1-26-18-8-3-2-5-15(18)13-22(17-9-10-17)20(25)14-6-4-7-16(11-14)21-12-19(23)24/h2-8,11,17,21H,9-10,12-13H2,1H3,(H,23,24)
• InChIKey: NAQIELODXXXNHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{cyclopropyl[(2-methoxyphenyl)methyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{cyclopropyl[(2-methoxyphenyl)methyl]carbamoyl}phenyl)amino]acetic acid
• 别名: [(3-{[cyclopropyl(2-methoxybenzyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.300988
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4035341
• LogD (pH = 7.4): -1.0487356
• Log P: 1.5107803
• 摩尔折射率: 99.4952 cm^3
• 极化性: 37.25433 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.99
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8