N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(2-methylphenyl)benzamide

• ChemBase编号: 640332
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: s1c(nnc1CCNC(=O)c1c(c2c(C)cccc2)cccc1)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1ccccc1c1ccccc1C
• InChI: InChI=1S/C18H18N4OS/c1-12-6-2-3-7-13(12)14-8-4-5-9-15(14)17(23)20-11-10-16-21-22-18(19)24-16/h2-9H,10-11H2,1H3,(H2,19,22)(H,20,23)
• InChIKey: QNFFEQWZKRMZGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(2-methylphenyl)benzamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(2-methylphenyl)benzamide
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2'-methylbiphenyl-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.155766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8732274
• LogD (pH = 7.4): 2.8732312
• Log P: 2.8732314
• 摩尔折射率: 98.3544 cm^3
• 极化性: 37.1899 Å^3
• 极化表面积: 80.9 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: 2.71
• LOG S: -3.98
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5