2-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 468376
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(c(CN(C(c2cc3c(OCCO3)cc2)C)C)nccc1)C(=O)O
• Canonical SMILES: CN(C(c1ccc2c(c1)OCCO2)C)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C18H20N2O4/c1-12(13-5-6-16-17(10-13)24-9-8-23-16)20(2)11-15-14(18(21)22)4-3-7-19-15/h3-7,10,12H,8-9,11H2,1-2H3,(H,21,22)
• InChIKey: PXHYUKMUUSQVJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• 别名: 2-{[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.2299945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5946278
• LogD (pH = 7.4): -0.8703021
• Log P: -0.59485626
• 摩尔折射率: 89.1666 cm^3
• 极化性: 34.55551 Å^3
• 极化表面积: 71.89 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: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.59
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5