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

• ChemBase编号: 446578
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c12c(c(n(c1CCCC2=O)CCc1ccccc1)C)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1)C
• InChI: InChI=1S/C22H28N2O2/c1-15(2)23-21(26)14-18-16(3)24(13-12-17-8-5-4-6-9-17)19-10-7-11-20(25)22(18)19/h4-6,8-9,15H,7,10-14H2,1-3H3,(H,23,26)
• InChIKey: MBVPXPXBGJSFRC-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-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-[2-methyl-4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indol-3-yl]acetamide
• 别名: N-isopropyl-2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.555837
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.389339
• LogD (pH = 7.4): 3.389339
• Log P: 3.389339
• 摩尔折射率: 105.7249 cm^3
• 极化性: 40.026363 Å^3
• 极化表面积: 51.1 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: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.58
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5