2-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]benzoic acid

• ChemBase编号: 859413
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: C(=O)(c1c(CN(CC2(CO)CCOCC2)C)cccc1)O
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1ccccc1C(=O)O)C
• InChI: InChI=1S/C16H23NO4/c1-17(11-16(12-18)6-8-21-9-7-16)10-13-4-2-3-5-14(13)15(19)20/h2-5,18H,6-12H2,1H3,(H,19,20)
• InChIKey: YBURQOVWNZHGHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]benzoic acid
• IUPAC传统名: 2-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]benzoic acid
• 别名: 2-{[{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}(methyl)amino]methyl}benzoic acid

理论计算性质

JChem

• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.3033102
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6410437
• LogD (pH = 7.4): -1.6444489
• Log P: -1.6396403
• 摩尔折射率: 81.3232 cm^3
• 极化性: 31.342705 Å^3

Provided by Chembridge

• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.42