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

• ChemBase编号: 640928
• 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)NCC1OCCCC1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NCC1CCCCO1
• InChI: InChI=1S/C24H30N2O3/c1-17-20(14-23(28)25-15-19-10-5-6-13-29-19)24-21(11-7-12-22(24)27)26(17)16-18-8-3-2-4-9-18/h2-4,8-9,19H,5-7,10-16H2,1H3,(H,25,28)
• InChIKey: HZDAQMZUHSNXKN-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-2-ylmethyl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(oxan-2-ylmethyl)acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.5119295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1904523
• LogD (pH = 7.4): 3.1904523
• Log P: 3.1904523
• 摩尔折射率: 114.6582 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: 3.38
• LOG S: -5.52
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6