4-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3-triazol-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 313997
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: n1nc(cn1Cc1c(c(ncc1CO)C)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: OCc1cnc(c(c1Cn1nnc(c1)c1ccc2c(c1)OCCO2)O)C
• InChI: InChI=1S/C18H18N4O4/c1-11-18(24)14(13(10-23)7-19-11)8-22-9-15(20-21-22)12-2-3-16-17(6-12)26-5-4-25-16/h2-3,6-7,9,23-24H,4-5,8,10H2,1H3
• InChIKey: KHCHMFMPZKVSIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3-triazol-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3-triazol-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 9.016707
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.4905717
• LogD (pH = 7.4): 1.10207
• Log P: 1.133694
• 摩尔折射率: 104.884 cm^3
• 极化性: 36.81564 Å^3
• 极化表面积: 102.52 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: 7
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.15
• 极化表面积: 102.52 Å^2
• 可自由旋转的化学键: 4