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

• ChemBase编号: 620073
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c12c(c(n(c1CCCC2=O)CCc1ccccc1)C)CC(=O)NCCO
• Canonical SMILES: OCCNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-15-17(14-20(26)22-11-13-24)21-18(8-5-9-19(21)25)23(15)12-10-16-6-3-2-4-7-16/h2-4,6-7,24H,5,8-14H2,1H3,(H,22,26)
• InChIKey: OVIGETBNSWXZNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-[2-methyl-4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indol-3-yl]acetamide
• 别名: N-(2-hydroxyethyl)-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: 15.206786
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9258538
• LogD (pH = 7.4): 1.9258538
• Log P: 1.9258538
• 摩尔折射率: 102.8498 cm^3
• 极化性: 38.802124 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.01
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7