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

• ChemBase编号: 850436
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c12c(c(n(c1CCCC2=O)CCCc1ccccc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cc1c(C)n(c2c1C(=O)CCC2)CCCc1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-14-16(13-19(21)24)20-17(10-5-11-18(20)23)22(14)12-6-9-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-13H2,1H3,(H2,21,24)
• InChIKey: KFLUCLASXVXXQT-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]acetamide
• IUPAC传统名: 2-[2-methyl-4-oxo-1-(3-phenylpropyl)-6,7-dihydro-5H-indol-3-yl]acetamide
• 别名: 2-[2-methyl-4-oxo-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.915656
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8368485
• LogD (pH = 7.4): 2.8368485
• Log P: 2.8368485
• 摩尔折射率: 96.2618 cm^3
• 极化性: 36.34143 Å^3
• 极化表面积: 65.09 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: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.03
• 极化表面积: 65.09 Å^2
• 可自由旋转的化学键: 6