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

• ChemBase编号: 704289
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: n1(c(nnc1C)SCCNC(=O)c1cc2cc(oc2cc1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2ccc3c(c2)cc(o3)C)nnc1C
• InChI: InChI=1S/C17H20N4O2S/c1-4-21-12(3)19-20-17(21)24-8-7-18-16(22)13-5-6-15-14(10-13)9-11(2)23-15/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,22)
• InChIKey: GYBDEQNEJVWSOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.820882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8849239
• LogD (pH = 7.4): 1.8853709
• Log P: 1.8853766
• 摩尔折射率: 97.8053 cm^3
• 极化性: 36.950672 Å^3
• 极化表面积: 72.95 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: 3.07
• LOG S: -4.33
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6