N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

• ChemBase编号: 489088
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: C1(=O)Nc2c(C1CC(=O)NCc1n(c(nc1)SC)C)cc(cc2)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)CC1C(=O)Nc2c1cc(C)cc2
• InChI: InChI=1S/C17H20N4O2S/c1-10-4-5-14-12(6-10)13(16(23)20-14)7-15(22)18-8-11-9-19-17(24-3)21(11)2/h4-6,9,13H,7-8H2,1-3H3,(H,18,22)(H,20,23)
• InChIKey: BWLVDOFJKVBURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)acetamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.8882675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6368996
• LogD (pH = 7.4): 1.7303029
• Log P: 1.7316656
• 摩尔折射率: 96.7597 cm^3
• 极化性: 36.061 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.83
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5