1-(2,2-diphenylethyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 840155
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: n1c(NC(=O)NCC(c2ccccc2)c2ccccc2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H18N4OS/c1-13-20-18(24-22-13)21-17(23)19-12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3,(H2,19,20,21,22,23)
• InChIKey: YAJSBBUORUSEQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-diphenylethyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC传统名: 1-(2,2-diphenylethyl)-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
• 别名: N-(2,2-diphenylethyl)-N'-(3-methyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.278047
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2137084
• LogD (pH = 7.4): 4.213166
• Log P: 4.2137213
• 摩尔折射率: 97.548 cm^3
• 极化性: 36.059986 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 3.87
• LOG S: -4.97
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5