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

• ChemBase编号: 546626
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(CCCc1ccccc1)C
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)N(CCCc1ccccc1)C
• InChI: InChI=1S/C19H22N2O3/c1-21(13-7-10-15-8-3-2-4-9-15)19(24)16-11-5-6-12-17(16)20-14-18(22)23/h2-6,8-9,11-12,20H,7,10,13-14H2,1H3,(H,22,23)
• InChIKey: GRRLBSUEPRKSAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.031282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.849212
• LogD (pH = 7.4): 0.1894106
• Log P: 3.3297026
• 摩尔折射率: 95.1768 cm^3
• 极化性: 35.45413 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.6
• LOG S: -3.8
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8