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

• ChemBase编号: 622473
• 分子式: C17H15ClN4OS2
• 平均质量: 390.9102
• 单一同位素质量: 390.0375808
• SMILES: s1c(nnc1C)SCC(=O)NC(c1cnccc1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(NC(c1ccc(cc1)Cl)c1cccnc1)CSc1nnc(s1)C
• InChI: InChI=1S/C17H15ClN4OS2/c1-11-21-22-17(25-11)24-10-15(23)20-16(13-3-2-8-19-9-13)12-4-6-14(18)7-5-12/h2-9,16H,10H2,1H3,(H,20,23)
• InChIKey: JFFYLTZXALKXOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.488535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5981724
• LogD (pH = 7.4): 2.6613758
• Log P: 2.6622922
• 摩尔折射率: 102.5565 cm^3
• 极化性: 39.00217 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.1
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6