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

• ChemBase编号: 863375
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: c12c(n(c(c1CC(=O)NCC1COCCC1)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCC1CCCOC1
• InChI: InChI=1S/C22H34N2O3/c1-5-8-24-15(2)17(21-18(24)11-22(3,4)12-19(21)25)10-20(26)23-13-16-7-6-9-27-14-16/h16H,5-14H2,1-4H3,(H,23,26)
• InChIKey: OBRVWEAHXILRCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-3-ylmethyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(oxan-3-ylmethyl)-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-(tetrahydro-2H-pyran-3-ylmethyl)-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: 15.818796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5325618
• LogD (pH = 7.4): 2.5325618
• Log P: 2.5325618
• 摩尔折射率: 108.6809 cm^3
• 极化性: 41.521023 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: 2.72
• LOG S: -5.17
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 4