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

• ChemBase编号: 785315
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: c12c(c(n(c1CCCC2=O)CCc1ccccc1)C)CC(=O)NCC(OC)C
• Canonical SMILES: COC(CNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1)C
• InChI: InChI=1S/C23H30N2O3/c1-16(28-3)15-24-22(27)14-19-17(2)25(13-12-18-8-5-4-6-9-18)20-10-7-11-21(26)23(19)20/h4-6,8-9,16H,7,10-15H2,1-3H3,(H,24,27)
• InChIKey: FCFDURGQEZARFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxypropyl)-2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-(2-methoxypropyl)-2-[2-methyl-4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indol-3-yl]acetamide
• 别名: N-(2-methoxypropyl)-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: 15.507069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9855554
• LogD (pH = 7.4): 2.9855554
• Log P: 2.9855554
• 摩尔折射率: 112.0198 cm^3
• 极化性: 42.556835 Å^3
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.13
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 8