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

• ChemBase编号: 720825
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: n1(c2c(c(c1C)CC(=O)NCC1COCCC1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NCC1CCCOC1
• InChI: InChI=1S/C24H30N2O3/c1-17-20(13-23(28)25-14-19-9-6-12-29-16-19)24-21(10-5-11-22(24)27)26(17)15-18-7-3-2-4-8-18/h2-4,7-8,19H,5-6,9-16H2,1H3,(H,25,28)
• InChIKey: IRKIJKMDISDMFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(oxan-3-ylmethyl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(oxan-3-ylmethyl)acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(tetrahydro-2H-pyran-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.581723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7906382
• LogD (pH = 7.4): 2.7906382
• Log P: 2.7906382
• 摩尔折射率: 114.9972 cm^3
• 极化性: 43.746998 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: 2.4
• LOG S: -5.07
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6