2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-methylacetamide

• ChemBase编号: 316391
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)C1CCCCC1)C)CC(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C1CCCCC1)C
• InChI: InChI=1S/C22H34N2O3/c1-15-17(12-20(27)23(4)10-11-25)21-18(13-22(2,3)14-19(21)26)24(15)16-8-6-5-7-9-16/h16,25H,5-14H2,1-4H3
• InChIKey: ISTIUEQZZVTMKG-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-(2-hydroxyethyl)-N-methylacetamide
• IUPAC传统名: 2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)-N-(2-hydroxyethyl)-N-methylacetamide
• 别名: 2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.568058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5227323
• LogD (pH = 7.4): 2.5227323
• Log P: 2.5227323
• 摩尔折射率: 108.4168 cm^3
• 极化性: 41.448605 Å^3
• 极化表面积: 62.54 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: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.79
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5