N-(oxan-3-ylmethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase编号: 537325
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: n1(c2c(c(c1C)CC(=O)NCC1COCCC1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCC1CCCOC1)C
• InChI: InChI=1S/C23H36N2O3/c1-15(2)13-25-16(3)18(22-19(25)10-23(4,5)11-20(22)26)9-21(27)24-12-17-7-6-8-28-14-17/h15,17H,6-14H2,1-5H3,(H,24,27)
• InChIKey: MCGULLCQTRCDJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-3-ylmethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-(oxan-3-ylmethyl)-2-[2,6,6-trimethyl-1-(2-methylpropyl)-4-oxo-5,7-dihydroindol-3-yl]acetamide
• 别名: 2-(1-isobutyl-2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(tetrahydro-2H-pyran-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.850374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8975346
• LogD (pH = 7.4): 2.8975346
• Log P: 2.8975346
• 摩尔折射率: 113.1525 cm^3
• 极化性: 43.361412 Å^3
• 极化表面积: 60.33 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.1
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5