2-[4-chloro-2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]acetic acid

• ChemBase编号: 751997
• 分子式: C15H17ClN2O4
• 平均质量: 324.75948
• 单一同位素质量: 324.08768471
• SMILES: c1(onc(c1)C)CN(Cc1c(OCC(=O)O)ccc(c1)Cl)C
• Canonical SMILES: CN(Cc1cc(Cl)ccc1OCC(=O)O)Cc1onc(c1)C
• InChI: InChI=1S/C15H17ClN2O4/c1-10-5-13(22-17-10)8-18(2)7-11-6-12(16)3-4-14(11)21-9-15(19)20/h3-6H,7-9H2,1-2H3,(H,19,20)
• InChIKey: GXPLBURHDGOTQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-chloro-2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxy]acetic acid
• IUPAC传统名: 4-chloro-2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenoxyacetic acid
• 别名: [4-chloro-2-({methyl[(3-methylisoxazol-5-yl)methyl]amino}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.4959955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6444846
• LogD (pH = 7.4): -1.2083243
• Log P: -0.6356278
• 摩尔折射率: 82.4769 cm^3
• 极化性: 31.532188 Å^3
• 极化表面积: 75.8 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: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -5.33
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7