3,6,7-trimethyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 558044
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NCCSc1n(cnn1)C
• Canonical SMILES: O=C(c1oc2c(c1C)ccc(c2C)C)NCCSc1nncn1C
• InChI: InChI=1S/C17H20N4O2S/c1-10-5-6-13-12(3)15(23-14(13)11(10)2)16(22)18-7-8-24-17-20-19-9-21(17)4/h5-6,9H,7-8H2,1-4H3,(H,18,22)
• InChIKey: ZHSDSKSLBADLPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6,7-trimethyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6,7-trimethyl-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-benzofuran-2-carboxamide
• 别名: 3,6,7-trimethyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.274481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6660728
• LogD (pH = 7.4): 2.6662061
• Log P: 2.6662078
• 摩尔折射率: 98.4674 cm^3
• 极化性: 36.884438 Å^3
• 极化表面积: 72.95 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -6.11
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5