2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylacetamide

• ChemBase编号: 514229
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: C1(=O)Nc2c(C1CC(=O)N(CC#Cc1ccccc1)CCC)ccc(c2)C
• Canonical SMILES: CCCN(C(=O)CC1C(=O)Nc2c1ccc(c2)C)CC#Cc1ccccc1
• InChI: InChI=1S/C23H24N2O2/c1-3-13-25(14-7-10-18-8-5-4-6-9-18)22(26)16-20-19-12-11-17(2)15-21(19)24-23(20)27/h4-6,8-9,11-12,15,20H,3,13-14,16H2,1-2H3,(H,24,27)
• InChIKey: KMVZCJUXPULKDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylacetamide
• IUPAC传统名: 2-(6-methyl-2-oxo-1,3-dihydroindol-3-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylacetamide
• 别名: 2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(3-phenylprop-2-yn-1-yl)-N-propylacetamide

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.87
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.9708416
• LogD (pH = 7.4): 3.97084
• Log P: 3.9708416
• 摩尔折射率: 106.5997 cm^3
• 极化性: 40.67339 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.790402
• 质子受体: 2