2-(4-fluoro-2-methylphenyl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}acetamide

• ChemBase编号: 549709
• 分子式: C15H18FN3OS2
• 平均质量: 339.4513232
• 单一同位素质量: 339.08753243
• SMILES: s1c(nnc1C)SCCCNC(=O)Cc1c(cc(cc1)F)C
• Canonical SMILES: O=C(Cc1ccc(cc1C)F)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H18FN3OS2/c1-10-8-13(16)5-4-12(10)9-14(20)17-6-3-7-21-15-19-18-11(2)22-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,20)
• InChIKey: ISEXITFIGKWQNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-2-methylphenyl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}acetamide
• IUPAC传统名: 2-(4-fluoro-2-methylphenyl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}acetamide
• 别名: 2-(4-fluoro-2-methylphenyl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.333816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.652329
• LogD (pH = 7.4): 2.6523314
• Log P: 2.6523316
• 摩尔折射率: 90.3498 cm^3
• 极化性: 33.573685 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.55
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 7