2-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid

• ChemBase编号: 407055
• 分子式: C14H15ClN2O4
• 平均质量: 310.7329
• 单一同位素质量: 310.07203465
• SMILES: N(C(c1cc(c(cc1)OC)Cl)C(=O)O)(Cc1nocc1)C
• Canonical SMILES: COc1ccc(cc1Cl)C(N(Cc1nocc1)C)C(=O)O
• InChI: InChI=1S/C14H15ClN2O4/c1-17(8-10-5-6-21-16-10)13(14(18)19)9-3-4-12(20-2)11(15)7-9/h3-7,13H,8H2,1-2H3,(H,18,19)
• InChIKey: BPPFUCGBCLLPLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
• IUPAC传统名: (3-chloro-4-methoxyphenyl)[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
• 别名: (3-chloro-4-methoxyphenyl)[(isoxazol-3-ylmethyl)(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8435628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3373406
• LogD (pH = 7.4): -1.0051135
• Log P: 0.6206953
• 摩尔折射率: 77.231 cm^3
• 极化性: 29.805237 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: 2.27
• LOG S: -5.48
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6