(3-chlorophenyl)[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methanol

• ChemBase编号: 434990
• 分子式: C18H16ClN3O3
• 平均质量: 357.79094
• 单一同位素质量: 357.08801907
• SMILES: c1(n(nc(n1)C)c1cc2c(OCCO2)cc1)C(c1cc(Cl)ccc1)O
• Canonical SMILES: Clc1cccc(c1)C(c1nc(nn1c1ccc2c(c1)OCCO2)C)O
• InChI: InChI=1S/C18H16ClN3O3/c1-11-20-18(17(23)12-3-2-4-13(19)9-12)22(21-11)14-5-6-15-16(10-14)25-8-7-24-15/h2-6,9-10,17,23H,7-8H2,1H3
• InChIKey: QETBCJMXFMFAKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-chlorophenyl)[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methanol
• IUPAC传统名: (3-chlorophenyl)[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methanol
• 别名: (3-chlorophenyl)[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.584908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1413271
• LogD (pH = 7.4): 3.1413302
• Log P: 3.141333
• 摩尔折射率: 94.4812 cm^3
• 极化性: 36.52002 Å^3
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.34
• 极化表面积: 69.4 Å^2
• 可自由旋转的化学键: 3