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

• ChemBase编号: 389210
• 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)CCc1ccccc1)C)CC(=O)NC1CCOCC1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1)NC1CCOCC1
• InChI: InChI=1S/C24H30N2O3/c1-17-20(16-23(28)25-19-11-14-29-15-12-19)24-21(8-5-9-22(24)27)26(17)13-10-18-6-3-2-4-7-18/h2-4,6-7,19H,5,8-16H2,1H3,(H,25,28)
• InChIKey: FXDPKQDNYWZRJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.445967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.577142
• LogD (pH = 7.4): 2.577142
• Log P: 2.577142
• 摩尔折射率: 115.033 cm^3
• 极化性: 43.669994 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: 2.11
• LOG S: -5.36
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 6