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

• ChemBase编号: 491053
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N(C1CCOCC1)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C22H34N2O3/c1-6-9-24-15(2)17(21-18(24)13-22(3,4)14-19(21)25)12-20(26)23(5)16-7-10-27-11-8-16/h16H,6-14H2,1-5H3
• InChIKey: AOGRCYKFAPNPAS-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-4-oxo-1-propyl-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-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-methyl-N-(tetrahydro-2H-pyran-4-yl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 17.381704
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2540803
• LogD (pH = 7.4): 2.2540803
• Log P: 2.2540803
• 摩尔折射率: 108.8584 cm^3
• 极化性: 41.521023 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: 2.38
• LOG S: -4.24
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3