2-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}benzoic acid

• ChemBase编号: 325407
• 分子式: C14H19NO4
• 平均质量: 265.30496
• 单一同位素质量: 265.13140809
• SMILES: C(=O)(c1c(CN(CC2OCCOC2)C)cccc1)O
• Canonical SMILES: CN(Cc1ccccc1C(=O)O)CC1COCCO1
• InChI: InChI=1S/C14H19NO4/c1-15(9-12-10-18-6-7-19-12)8-11-4-2-3-5-13(11)14(16)17/h2-5,12H,6-10H2,1H3,(H,16,17)
• InChIKey: KLVHMYKIIDPPTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}benzoic acid
• IUPAC传统名: 2-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}benzoic acid
• 别名: 2-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2981038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3617705
• LogD (pH = 7.4): -1.3902884
• Log P: -1.3611145
• 摩尔折射率: 71.6451 cm^3
• 极化性: 27.741241 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.35
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5