2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}benzoic acid

• ChemBase编号: 496022
• 分子式: C14H19NO4
• 平均质量: 265.30496
• 单一同位素质量: 265.13140809
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C14H19NO4/c16-9-11-7-15(5-6-19-10-11)8-12-3-1-2-4-13(12)14(17)18/h1-4,11,16H,5-10H2,(H,17,18)
• InChIKey: JZSSEGQIJZIWBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}benzoic acid
• 别名: 2-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.1689918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0101604
• LogD (pH = 7.4): -2.0400987
• Log P: -2.0099263
• 摩尔折射率: 71.7811 cm^3
• 极化性: 27.670567 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.14
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4