2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(1H-imidazol-2-ylmethyl)acetamide

• ChemBase编号: 720057
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c12c(n(c(c1CC(=O)NCc1ncc[nH]1)C)C1CCCCC1)CC(CC2=O)(C)C
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C1CCCCC1)NCc1ncc[nH]1
• InChI: InChI=1S/C23H32N4O2/c1-15-17(11-21(29)26-14-20-24-9-10-25-20)22-18(12-23(2,3)13-19(22)28)27(15)16-7-5-4-6-8-16/h9-10,16H,4-8,11-14H2,1-3H3,(H,24,25)(H,26,29)
• InChIKey: QKEOOAADHYMMLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.571139
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0348969
• LogD (pH = 7.4): 2.6432903
• Log P: 2.6683278
• 摩尔折射率: 114.1222 cm^3
• 极化性: 43.553043 Å^3
• 极化表面积: 79.78 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: 3.13
• LOG S: -4.76
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5