N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

• ChemBase编号: 856178
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12c(n(c(c1CC(=O)NCc1n(ccn1)C)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1nccn1C
• InChI: InChI=1S/C21H30N4O2/c1-6-8-25-14(2)15(20-16(25)11-21(3,4)12-17(20)26)10-19(27)23-13-18-22-7-9-24(18)5/h7,9H,6,8,10-13H2,1-5H3,(H,23,27)
• InChIKey: HVQALKQYBALMKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.593263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4200686
• LogD (pH = 7.4): 1.9541545
• Log P: 1.9720638
• 摩尔折射率: 107.2773 cm^3
• 极化性: 40.51892 Å^3
• 极化表面积: 68.92 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.47
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 4