2-[(2-{[2-(3,5-dimethoxyphenyl)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 662079
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(C(=O)NCCc2cc(cc(c2)OC)OC)c(NCC(=O)O)cccc1
• Canonical SMILES: COc1cc(CCNC(=O)c2ccccc2NCC(=O)O)cc(c1)OC
• InChI: InChI=1S/C19H22N2O5/c1-25-14-9-13(10-15(11-14)26-2)7-8-20-19(24)16-5-3-4-6-17(16)21-12-18(22)23/h3-6,9-11,21H,7-8,12H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: FNRPMICJSGPPQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.960376
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.79758644
• LogD (pH = 7.4): -0.8345385
• Log P: 2.3461154
• 摩尔折射率: 98.6055 cm^3
• 极化性: 36.84224 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.68
• LOG S: -4.1
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 9