N-ethyl-2-methyl-4-oxo-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

• ChemBase编号: 366317
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N(Cc1cc(OCC=C)ccc1)CC
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)c1c(C)[nH]c2c1C(=O)CCC2)CC
• InChI: InChI=1S/C22H26N2O3/c1-4-12-27-17-9-6-8-16(13-17)14-24(5-2)22(26)20-15(3)23-18-10-7-11-19(25)21(18)20/h4,6,8-9,13,23H,1,5,7,10-12,14H2,2-3H3
• InChIKey: DAZVFXODAYTZAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-4-oxo-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indole-3-carboxamide
• IUPAC传统名: N-ethyl-2-methyl-4-oxo-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-1,5,6,7-tetrahydroindole-3-carboxamide
• 别名: N-[3-(allyloxy)benzyl]-N-ethyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.895504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2775156
• LogD (pH = 7.4): 3.2775037
• Log P: 3.277516
• 摩尔折射率: 108.1256 cm^3
• 极化性: 40.403008 Å^3
• 极化表面积: 62.4 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: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.06
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 7