2-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid

• ChemBase编号: 829524
• 分子式: C14H15ClN2O4
• 平均质量: 310.7329
• 单一同位素质量: 310.07203465
• SMILES: c1(C(N(Cc2nocc2)C)C(=O)O)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(N(Cc1ccon1)C)C(=O)O)Cl
• InChI: InChI=1S/C14H15ClN2O4/c1-17(8-10-5-6-21-16-10)13(14(18)19)11-7-9(15)3-4-12(11)20-2/h3-7,13H,8H2,1-2H3,(H,18,19)
• InChIKey: HVXUNCWRPBRZSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-2-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
• IUPAC传统名: (5-chloro-2-methoxyphenyl)[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
• 别名: (5-chloro-2-methoxyphenyl)[(isoxazol-3-ylmethyl)(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.817196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4829513
• LogD (pH = 7.4): -1.0133964
• Log P: 1.0751636
• 摩尔折射率: 77.231 cm^3
• 极化性: 29.780159 Å^3
• 极化表面积: 75.8 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: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -5.59
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6