2-[(3-{[1-(2,4-dimethoxyphenyl)ethyl](methyl)carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 618272
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: C(=O)(N(C(c1c(cc(cc1)OC)OC)C)C)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: COc1cc(OC)ccc1C(N(C(=O)c1cccc(c1)NCC(=O)O)C)C
• InChI: InChI=1S/C20H24N2O5/c1-13(17-9-8-16(26-3)11-18(17)27-4)22(2)20(25)14-6-5-7-15(10-14)21-12-19(23)24/h5-11,13,21H,12H2,1-4H3,(H,23,24)
• InChIKey: QYGVXDDCSPGRRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3598444
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.30761275
• LogD (pH = 7.4): -1.2050873
• Log P: 1.3497483
• 摩尔折射率: 103.166 cm^3
• 极化性: 38.673325 Å^3
• 极化表面积: 88.1 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: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.16
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8