2-[2-methyl-4-oxo-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(oxolan-3-yl)acetamide

• ChemBase编号: 323811
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: c12c(c(n(c1CCCC2=O)CCCc1ccccc1)C)CC(=O)NC1CCOC1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)CCCc1ccccc1)NC1COCC1
• InChI: InChI=1S/C24H30N2O3/c1-17-20(15-23(28)25-19-12-14-29-16-19)24-21(10-5-11-22(24)27)26(17)13-6-9-18-7-3-2-4-8-18/h2-4,7-8,19H,5-6,9-16H2,1H3,(H,25,28)
• InChIKey: POMIAVPEUXLIDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-oxo-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(oxolan-3-yl)acetamide
• IUPAC传统名: 2-[2-methyl-4-oxo-1-(3-phenylpropyl)-6,7-dihydro-5H-indol-3-yl]-N-(oxolan-3-yl)acetamide
• 别名: 2-[2-methyl-4-oxo-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(tetrahydrofuran-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.325267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.961751
• LogD (pH = 7.4): 2.961751
• Log P: 2.961751
• 摩尔折射率: 114.7686 cm^3
• 极化性: 43.671047 Å^3
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.42
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 7