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

• ChemBase编号: 741857
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: n1(c2c(c(c1C)CC(=O)N(CCOC)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: COCCN(C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)C
• InChI: InChI=1S/C22H28N2O3/c1-16-18(14-21(26)23(2)12-13-27-3)22-19(10-7-11-20(22)25)24(16)15-17-8-5-4-6-9-17/h4-6,8-9H,7,10-15H2,1-3H3
• InChIKey: VZZCWPOKLBVOTP-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-(2-methoxyethyl)-N-methylacetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(2-methoxyethyl)-N-methylacetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(2-methoxyethyl)-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): 2.5039952
• LogD (pH = 7.4): 2.5039952
• Log P: 2.5039952
• 摩尔折射率: 107.7427 cm^3
• 极化性: 40.792355 Å^3
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.72
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6