2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-phenylphenyl)methyl]acetamide

• ChemBase编号: 413898
• 分子式: C18H17N3OS2
• 平均质量: 355.47708
• 单一同位素质量: 355.08130418
• SMILES: s1c(nnc1C)SCC(=O)NCc1cc(c2ccccc2)ccc1
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C18H17N3OS2/c1-13-20-21-18(24-13)23-12-17(22)19-11-14-6-5-9-16(10-14)15-7-3-2-4-8-15/h2-10H,11-12H2,1H3,(H,19,22)
• InChIKey: FWALCBUFLRGXRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-phenylphenyl)methyl]acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-phenylphenyl)methyl]acetamide
• 别名: N-(biphenyl-3-ylmethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.8422165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.138903
• LogD (pH = 7.4): 3.138905
• Log P: 3.138905
• 摩尔折射率: 100.762 cm^3
• 极化性: 39.350033 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: 2.9
• LOG S: -4.27
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6