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

• ChemBase编号: 695895
• 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)N(C(C)C)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: CC(N(C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)C)C
• InChI: InChI=1S/C22H28N2O2/c1-15(2)23(4)21(26)13-18-16(3)24(14-17-9-6-5-7-10-17)19-11-8-12-20(25)22(18)19/h5-7,9-10,15H,8,11-14H2,1-4H3
• InChIKey: BLXVSZBWYDIWEU-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-(propan-2-yl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-isopropyl-N-methylacetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-isopropyl-N-methylacetamide

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.26
• LOG S: -4.55
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): 3.3243537
• LogD (pH = 7.4): 3.3243537
• Log P: 3.3243537
• 摩尔折射率: 105.8666 cm^3
• 极化性: 40.10424 Å^3
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.277748
• 质子受体: 2
• 质子供体: 0