3,6-dimethyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 368550
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C17H19N3O2S/c1-10-5-6-13-11(2)15(22-14(13)7-10)16(21)18-8-12-9-19-17(23-4)20(12)3/h5-7,9H,8H2,1-4H3,(H,18,21)
• InChIKey: MZDRNABINWMVTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6-dimethyl-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-1-benzofuran-2-carboxamide
• 别名: 3,6-dimethyl-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.063287
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1209335
• LogD (pH = 7.4): 3.214316
• Log P: 3.215677
• 摩尔折射率: 93.4079 cm^3
• 极化性: 35.98549 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.66
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4