3,5-dimethoxy-2-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}benzoic acid

• ChemBase编号: 659713
• 分子式: C15H18N2O5
• 平均质量: 306.31382
• 单一同位素质量: 306.12157169
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN(Cc1nocc1)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN(Cc1ccon1)C
• InChI: InChI=1S/C15H18N2O5/c1-17(8-10-4-5-22-16-10)9-13-12(15(18)19)6-11(20-2)7-14(13)21-3/h4-7H,8-9H2,1-3H3,(H,18,19)
• InChIKey: ZKYHVUBVKUUARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-2-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}benzoic acid
• IUPAC传统名: 3,5-dimethoxy-2-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}benzoic acid
• 别名: 2-{[(isoxazol-3-ylmethyl)(methyl)amino]methyl}-3,5-dimethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.8863504
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.127831
• LogD (pH = 7.4): -1.9095739
• Log P: -1.0784669
• 摩尔折射率: 80.3157 cm^3
• 极化性: 30.381199 Å^3
• 极化表面积: 85.03 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: 7
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.73
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 7