2-[(2-{[1-(2,5-dimethoxyphenyl)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 359758
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)NC(c1c(ccc(c1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1C(NC(=O)c1ccccc1NCC(=O)O)C)OC
• InChI: InChI=1S/C19H22N2O5/c1-12(15-10-13(25-2)8-9-17(15)26-3)21-19(24)14-6-4-5-7-16(14)20-11-18(22)23/h4-10,12,20H,11H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: YMTKBUMSKIDVOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[1-(2,5-dimethoxyphenyl)ethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(2-{[1-(2,5-dimethoxyphenyl)ethyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[2-({[1-(2,5-dimethoxyphenyl)ethyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.7665517
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.7393055
• LogD (pH = 7.4): -0.8026766
• Log P: 2.4740293
• 摩尔折射率: 98.2693 cm^3
• 极化性: 36.839115 Å^3
• 极化表面积: 96.89 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: 3
• Log P: 2.86
• LOG S: -4.25
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 8