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

• ChemBase编号: 718667
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: n1(c2c(c(c1C)CC(=O)NC1CCC1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)NC1CCC1
• InChI: InChI=1S/C22H26N2O2/c1-15-18(13-21(26)23-17-9-5-10-17)22-19(11-6-12-20(22)25)24(15)14-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-14H2,1H3,(H,23,26)
• InChIKey: PDHRKKCEFBJFKB-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-cyclobutylacetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-cyclobutylacetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-cyclobutylacetamide

理论计算性质

JChem

• Acid pKa: 15.5080185
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.237428
• LogD (pH = 7.4): 3.237428
• Log P: 3.237428
• 摩尔折射率: 103.6147 cm^3
• 极化性: 39.37291 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: 3.06
• LOG S: -5.29
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5