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

• ChemBase编号: 547886
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c12c(n(c(c1CC(=O)NCC(=O)N)C)C1CCCCC1)CC(CC2=O)(C)C
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CC(C2)(C)C)C1CCCCC1)NCC(=O)N
• InChI: InChI=1S/C21H31N3O3/c1-13-15(9-19(27)23-12-18(22)26)20-16(10-21(2,3)11-17(20)25)24(13)14-7-5-4-6-8-14/h14H,4-12H2,1-3H3,(H2,22,26)(H,23,27)
• InChIKey: OSQWTSQSDJIASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(carbamoylmethyl)-2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(carbamoylmethyl)-2-(1-cyclohexyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-3-yl)acetamide
• 别名: N~2~-[(1-cyclohexyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]glycinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.67

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.090793
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.660199
• LogD (pH = 7.4): 1.6601982
• Log P: 1.660199
• 摩尔折射率: 105.1346 cm^3
• 极化性: 40.207687 Å^3
• 极化表面积: 94.19 Å^2