2-({3-[(4-phenylbutan-2-yl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 750921
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(NC(CCc1ccccc1)C)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)NCC(=O)O)CCc1ccccc1
• InChI: InChI=1S/C19H22N2O3/c1-14(10-11-15-6-3-2-4-7-15)21-19(24)16-8-5-9-17(12-16)20-13-18(22)23/h2-9,12,14,20H,10-11,13H2,1H3,(H,21,24)(H,22,23)
• InChIKey: ZCXHNWWIAZFKER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(4-phenylbutan-2-yl)carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({3-[(4-phenylbutan-2-yl)carbamoyl]phenyl}amino)acetic acid
• 别名: [(3-{[(1-methyl-3-phenylpropyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.2674694
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0478246
• LogD (pH = 7.4): -0.4188791
• Log P: 2.0975757
• 摩尔折射率: 94.6989 cm^3
• 极化性: 35.45317 Å^3
• 极化表面积: 78.43 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: 3
• 质子供体: 3
• Log P: 2.96
• LOG S: -4.11
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8