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

• ChemBase编号: 377403
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c12c(c(n(c1CCCC2=O)CCc1ccccc1)C)CC(=O)NCc1nocc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1)NCc1nocc1
• InChI: InChI=1S/C23H25N3O3/c1-16-19(14-22(28)24-15-18-11-13-29-25-18)23-20(8-5-9-21(23)27)26(16)12-10-17-6-3-2-4-7-17/h2-4,6-7,11,13H,5,8-10,12,14-15H2,1H3,(H,24,28)
• InChIKey: LFCRKDJZIUUNJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-[2-methyl-4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indol-3-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: N-(3-isoxazolylmethyl)-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: 13.645445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.786446
• LogD (pH = 7.4): 2.786446
• Log P: 2.7864463
• 摩尔折射率: 112.0899 cm^3
• 极化性: 41.9204 Å^3
• 极化表面积: 77.13 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -5.41
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 7