2-({3-[methyl(quinolin-5-ylmethyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 672815
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: C(=O)(N(Cc1c2c(nccc2)ccc1)C)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C20H19N3O3/c1-23(13-15-6-3-9-18-17(15)8-4-10-21-18)20(26)14-5-2-7-16(11-14)22-12-19(24)25/h2-11,22H,12-13H2,1H3,(H,24,25)
• InChIKey: UXYQAJSLLNTFQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[methyl(quinolin-5-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({3-[methyl(quinolin-5-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• 别名: [(3-{[methyl(quinolin-5-ylmethyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.4054968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47490412
• LogD (pH = 7.4): -1.0810938
• Log P: 1.0913546
• 摩尔折射率: 99.7421 cm^3
• 极化性: 38.37819 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.62
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6