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

• ChemBase编号: 359967
• 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)NCc1noc(c1)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NCc1noc(c1)C
• InChI: InChI=1S/C23H25N3O3/c1-15-11-18(25-29-15)13-24-22(28)12-19-16(2)26(14-17-7-4-3-5-8-17)20-9-6-10-21(27)23(19)20/h3-5,7-8,11H,6,9-10,12-14H2,1-2H3,(H,24,28)
• InChIKey: VWCIZQPPJCNESZ-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-[(5-methyl-1,2-oxazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[(5-methyl-3-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.727669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.697345
• LogD (pH = 7.4): 2.6973462
• Log P: 2.6973464
• 摩尔折射率: 112.4846 cm^3
• 极化性: 41.919865 Å^3
• 极化表面积: 77.13 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: 1
• Log P: 2.42
• LOG S: -5.4
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 6