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

• ChemBase编号: 773021
• 分子式: C18H19ClN2O4
• 平均质量: 362.80746
• 单一同位素质量: 362.10333478
• SMILES: C(=O)(N(Cc1c(ccc(c1)Cl)OC)C)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: COc1ccc(cc1CN(C(=O)c1cccc(c1)NCC(=O)O)C)Cl
• InChI: InChI=1S/C18H19ClN2O4/c1-21(11-13-8-14(19)6-7-16(13)25-2)18(24)12-4-3-5-15(9-12)20-10-17(22)23/h3-9,20H,10-11H2,1-2H3,(H,22,23)
• InChIKey: XYKBVJZPZDATHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3924122
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.73288774
• LogD (pH = 7.4): -0.8188307
• Log P: 1.7199423
• 摩尔折射率: 97.0888 cm^3
• 极化性: 36.20123 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.48
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7