7-fluoro-3-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 560685
• 分子式: C15H14FN3O2S2
• 平均质量: 351.4189632
• 单一同位素质量: 351.05114692
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C15H14FN3O2S2/c1-8-10-4-3-5-11(16)13(10)21-12(8)14(20)17-6-7-22-15-19-18-9(2)23-15/h3-5H,6-7H2,1-2H3,(H,17,20)
• InChIKey: JCTCFIUBEZVOHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-3-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-3-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.157182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.535421
• LogD (pH = 7.4): 2.5354233
• Log P: 2.5354235
• 摩尔折射率: 90.3056 cm^3
• 极化性: 34.080185 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -6.08
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5