2-methyl-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 558033
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: n1(c(nc2c1cccc2)C)Cc1nc(c2c(c(c(cc2)OC)OC)OC)no1
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C20H20N4O4/c1-12-21-14-7-5-6-8-15(14)24(12)11-17-22-20(23-28-17)13-9-10-16(25-2)19(27-4)18(13)26-3/h5-10H,11H2,1-4H3
• InChIKey: VCCHYEJFQSYSBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-benzodiazole
• 别名: 2-methyl-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5764275
• LogD (pH = 7.4): 3.2022538
• Log P: 3.2230246
• 摩尔折射率: 113.6623 cm^3
• 极化性: 40.706493 Å^3
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.95
• LOG S: -5.35
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 6