N-ethyl-2-(1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide

• ChemBase编号: 723280
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C1(=O)N(c2c(C1CC(=O)N(Cc1c(OCC=C)cccc1)CC)cccc2)C
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)CC1c2ccccc2N(C1=O)C)CC
• InChI: InChI=1S/C23H26N2O3/c1-4-14-28-21-13-9-6-10-17(21)16-25(5-2)22(26)15-19-18-11-7-8-12-20(18)24(3)23(19)27/h4,6-13,19H,1,5,14-16H2,2-3H3
• InChIKey: ZLTFGZQSKDQQCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• IUPAC传统名: N-ethyl-2-(1-methyl-2-oxo-3H-indol-3-yl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• 别名: N-[2-(allyloxy)benzyl]-N-ethyl-2-(1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.8001175
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8986986
• LogD (pH = 7.4): 2.898697
• Log P: 2.8986986
• 摩尔折射率: 110.1444 cm^3
• 极化性: 42.283386 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.66
• LOG S: -5.09
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8