N-methyl-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: 627807
• 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)N(C1CCOCC1)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(C1CCOCC1)C)C
• InChI: InChI=1S/C23H36N2O3/c1-15(2)14-25-16(3)18(22-19(25)12-23(4,5)13-20(22)26)11-21(27)24(6)17-7-9-28-10-8-17/h15,17H,7-14H2,1-6H3
• InChIKey: MMBAABYYRJRAOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-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-methyl-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-methyl-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 17.381489
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.619053
• LogD (pH = 7.4): 2.6190531
• Log P: 2.6190531
• 摩尔折射率: 113.33 cm^3
• 极化性: 43.361412 Å^3
• 极化表面积: 51.54 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: 0
• Log P: 2.78
• LOG S: -4.33
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4