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

• ChemBase编号: 794092
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: c12c(c(n(c1CCCC2=O)CCc1ccccc1)C)CC(=O)NC1CC1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1)NC1CC1
• InChI: InChI=1S/C22H26N2O2/c1-15-18(14-21(26)23-17-10-11-17)22-19(8-5-9-20(22)25)24(15)13-12-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3,(H,23,26)
• InChIKey: QDNFJFAKMJUANH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[2-methyl-4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indol-3-yl]acetamide
• 别名: N-cyclopropyl-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: 15.460706
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0815203
• LogD (pH = 7.4): 3.0815203
• Log P: 3.0815203
• 摩尔折射率: 103.7687 cm^3
• 极化性: 39.295334 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: 2.83
• LOG S: -5.65
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 6