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

• ChemBase编号: 594065
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: C(=O)(NCc1c(c(ccc1)C)C)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCc1cccc(c1C)C
• InChI: InChI=1S/C18H20N2O3/c1-12-5-3-7-15(13(12)2)10-20-18(23)14-6-4-8-16(9-14)19-11-17(21)22/h3-9,19H,10-11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: SRSRFTRKOWLBRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3483968
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0737501
• LogD (pH = 7.4): -0.47009823
• Log P: 2.0385275
• 摩尔折射率: 91.0065 cm^3
• 极化性: 33.458126 Å^3
• 极化表面积: 78.43 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: 3
• 质子供体: 3
• Log P: 3.04
• LOG S: -4.07
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6