2-methyl-5-[2-(2,3,4-trimethoxyphenyl)phenyl]-1,3,4-thiadiazole

• ChemBase编号: 575422
• 分子式: C18H18N2O3S
• 平均质量: 342.41212
• 单一同位素质量: 342.10381345
• SMILES: c1(nnc(s1)C)c1c(c2c(c(c(cc2)OC)OC)OC)cccc1
• Canonical SMILES: COc1ccc(c(c1OC)OC)c1ccccc1c1nnc(s1)C
• InChI: InChI=1S/C18H18N2O3S/c1-11-19-20-18(24-11)14-8-6-5-7-12(14)13-9-10-15(21-2)17(23-4)16(13)22-3/h5-10H,1-4H3
• InChIKey: BMGNBQGNKBVYHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(2,3,4-trimethoxyphenyl)phenyl]-1,3,4-thiadiazole
• IUPAC传统名: 2-methyl-5-[2-(2,3,4-trimethoxyphenyl)phenyl]-1,3,4-thiadiazole
• 别名: 2-methyl-5-(2',3',4'-trimethoxybiphenyl-2-yl)-1,3,4-thiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0703325
• LogD (pH = 7.4): 3.0703385
• Log P: 3.0703385
• 摩尔折射率: 105.4573 cm^3
• 极化性: 37.78261 Å^3
• 极化表面积: 53.47 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: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.21
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 5