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

• ChemBase编号: 505908
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: n1(c2c(c(c1C)CC(=O)NC1CCOCC1)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NC1CCOCC1)C
• InChI: InChI=1S/C22H34N2O3/c1-14(2)13-24-15(3)17(10-20(26)23-16-6-8-27-9-7-16)21-18(24)11-22(4,5)12-19(21)25/h14,16H,6-13H2,1-5H3,(H,23,26)
• InChIKey: MSLWRYDVDNLRLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-yl)-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-4-yl)-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-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.70757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.395377
• LogD (pH = 7.4): 2.3953772
• Log P: 2.3953772
• 摩尔折射率: 108.4333 cm^3
• 极化性: 41.521004 Å^3
• 极化表面积: 60.33 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: 2.5
• LOG S: -4.9
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 4