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

• ChemBase编号: 477711
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: n1(c2c(c(c1C)CC(=O)N(Cc1nocc1)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1nocc1)C)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-16-19(13-22(28)25(2)15-18-11-12-29-24-18)23-20(9-6-10-21(23)27)26(16)14-17-7-4-3-5-8-17/h3-5,7-8,11-12H,6,9-10,13-15H2,1-2H3
• InChIKey: GLBHNSCNTFBBBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(3-isoxazolylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.277748
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.721461
• LogD (pH = 7.4): 2.721461
• Log P: 2.721461
• 摩尔折射率: 112.2316 cm^3
• 极化性: 41.996544 Å^3
• 极化表面积: 68.34 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: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -4.17
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 6