4-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 771754
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(c(c(ncc1CO)C)O)CN(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: OCc1cnc(c(c1CN(CC1COc2c(O1)cccc2)C)O)C
• InChI: InChI=1S/C18H22N2O4/c1-12-18(22)15(13(10-21)7-19-12)9-20(2)8-14-11-23-16-5-3-4-6-17(16)24-14/h3-7,14,21-22H,8-11H2,1-2H3
• InChIKey: OCSFSKJTHVNFMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)(methyl)amino]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.338818
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1994052
• LogD (pH = 7.4): 0.5055509
• Log P: 0.7208013
• 摩尔折射率: 90.5487 cm^3
• 极化性: 35.2141 Å^3
• 极化表面积: 75.05 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: 2
• Log P: 1.46
• LOG S: -1.85
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 5