2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-tert-butylacetamide

• ChemBase编号: 554713
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: n1(c2c(c(c1C)CC(=O)NC(C)(C)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(NC(C)(C)C)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-15-17(13-20(26)23-22(2,3)4)21-18(11-8-12-19(21)25)24(15)14-16-9-6-5-7-10-16/h5-7,9-10H,8,11-14H2,1-4H3,(H,23,26)
• InChIKey: QXTYHJLLSDITFC-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-tert-butylacetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-tert-butylacetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(tert-butyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.517052
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3812544
• LogD (pH = 7.4): 3.3812544
• Log P: 3.3812544
• 摩尔折射率: 105.6081 cm^3
• 极化性: 40.10424 Å^3
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.55
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5