1-methyl-2-(2,3,4-trimethoxy-6-methylphenyl)-1H-1,3-benzodiazole

• ChemBase编号: 597736
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(c2c(c(c(cc2C)OC)OC)OC)nc2c(n1C)cccc2
• Canonical SMILES: COc1c(OC)cc(c(c1OC)c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C18H20N2O3/c1-11-10-14(21-3)16(22-4)17(23-5)15(11)18-19-12-8-6-7-9-13(12)20(18)2/h6-10H,1-5H3
• InChIKey: AEFHLVIWJGOAKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(2,3,4-trimethoxy-6-methylphenyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-(2,3,4-trimethoxy-6-methylphenyl)-1,3-benzodiazole
• 别名: 1-methyl-2-(2,3,4-trimethoxy-6-methylphenyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4817274
• LogD (pH = 7.4): 3.5474465
• Log P: 3.548358
• 摩尔折射率: 99.3976 cm^3
• 极化性: 36.01034 Å^3
• 极化表面积: 45.51 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: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.07
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 4