N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 502570
• 分子式: C15H19N3O2S2
• 平均质量: 337.46026
• 单一同位素质量: 337.09186886
• SMILES: c1(n(c(cn1)CNC(=O)c1sc(cc1)C1OCCC1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C15H19N3O2S2/c1-18-10(9-17-15(18)21-2)8-16-14(19)13-6-5-12(22-13)11-4-3-7-20-11/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,16,19)
• InChIKey: MVVNZBUIVBDNCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.855965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4016268
• LogD (pH = 7.4): 2.4950106
• Log P: 2.4963717
• 摩尔折射率: 90.0592 cm^3
• 极化性: 34.11942 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.04
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5