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

• ChemBase编号: 792810
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c12c(c(n(c1CCCC2=O)CCc1ccccc1)C)CC(=O)NCC(=O)NC
• Canonical SMILES: CNC(=O)CNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-15-17(13-20(27)24-14-21(28)23-2)22-18(9-6-10-19(22)26)25(15)12-11-16-7-4-3-5-8-16/h3-5,7-8H,6,9-14H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: WBERXWSKDFIZLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamido}acetamide
• IUPAC传统名: N-methyl-2-{2-[2-methyl-4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indol-3-yl]acetamido}acetamide
• 别名: N~1~-methyl-N~2~-{[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.927712
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5106727
• LogD (pH = 7.4): 1.5106715
• Log P: 1.5106727
• 摩尔折射率: 109.361 cm^3
• 极化性: 41.236862 Å^3
• 极化表面积: 80.2 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: 1.61
• LOG S: -3.36
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7