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

• ChemBase编号: 421616
• 分子式: C24H38N2O3
• 平均质量: 402.57012
• 单一同位素质量: 402.28824309
• SMILES: n1(c2c(c(c1C)CC(=O)N(CC1CCOCC1)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(CC1CCOCC1)C)C
• InChI: InChI=1S/C24H38N2O3/c1-16(2)14-26-17(3)19(23-20(26)12-24(4,5)13-21(23)27)11-22(28)25(6)15-18-7-9-29-10-8-18/h16,18H,7-15H2,1-6H3
• InChIKey: KKHKWNIXXMLQDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxan-4-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-methyl-N-(oxan-4-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-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)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): 3.0796537
• LogD (pH = 7.4): 3.079654
• Log P: 3.079654
• 摩尔折射率: 118.148 cm^3
• 极化性: 45.2023 Å^3
• 极化表面积: 51.54 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: 0
• Log P: 3.4
• LOG S: -4.37
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5