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

• ChemBase编号: 584610
• 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(CC)CC)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: CCN(C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)CC
• InChI: InChI=1S/C22H28N2O2/c1-4-23(5-2)21(26)14-18-16(3)24(15-17-10-7-6-8-11-17)19-12-9-13-20(25)22(18)19/h6-8,10-11H,4-5,9,12-15H2,1-3H3
• InChIKey: SYFBVLMZJWEUFT-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,N-diethylacetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N,N-diethylacetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 16.277748
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2645867
• LogD (pH = 7.4): 3.2645867
• Log P: 3.2645867
• 摩尔折射率: 106.1964 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.36
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4