3-[(2-hydroxy-3-methoxypropyl)(methyl)carbamoyl]benzoic acid

• ChemBase编号: 842490
• 分子式: C13H17NO5
• 平均质量: 267.27778
• 单一同位素质量: 267.11067265
• SMILES: C(=O)(N(CC(O)COC)C)c1cc(C(=O)O)ccc1
• Canonical SMILES: COCC(CN(C(=O)c1cccc(c1)C(=O)O)C)O
• InChI: InChI=1S/C13H17NO5/c1-14(7-11(15)8-19-2)12(16)9-4-3-5-10(6-9)13(17)18/h3-6,11,15H,7-8H2,1-2H3,(H,17,18)
• InChIKey: VOXYOOBZCWCGSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-hydroxy-3-methoxypropyl)(methyl)carbamoyl]benzoic acid
• IUPAC传统名: 3-[(2-hydroxy-3-methoxypropyl)(methyl)carbamoyl]benzoic acid
• 别名: 3-{[(2-hydroxy-3-methoxypropyl)(methyl)amino]carbonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8823965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3711623
• LogD (pH = 7.4): -2.9710894
• Log P: 0.2515107
• 摩尔折射率: 69.192 cm^3
• 极化性: 26.094639 Å^3
• 极化表面积: 87.07 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: 5
• 质子供体: 2
• Log P: 0.03
• LOG S: -1.18
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 6