(3E)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-4-phenylbut-3-enamide

• ChemBase编号: 751749
• 分子式: C20H19N3OS
• 平均质量: 349.44936
• 单一同位素质量: 349.12488324
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)C/C=C/c1ccccc1
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1C)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H19N3OS/c1-15-8-5-6-12-17(15)14-19-22-23-20(25-19)21-18(24)13-7-11-16-9-3-2-4-10-16/h2-12H,13-14H2,1H3,(H,21,23,24)/b11-7+
• InChIKey: JDTCJIBBQAHINK-YRNVUSSQSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-4-phenylbut-3-enamide
• IUPAC传统名: (3E)-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-4-phenylbut-3-enamide
• 别名: (3E)-N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]-4-phenylbut-3-enamide

理论计算性质

JChem

• Acid pKa: 10.392367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5853276
• LogD (pH = 7.4): 4.5849137
• Log P: 4.585334
• 摩尔折射率: 104.9698 cm^3
• 极化性: 38.358353 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.52
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6