N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(morpholin-4-yl)-2-oxoacetamide

• ChemBase编号: 416245
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C(=O)N1CCOCC1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H23N3O3/c1-3-15-12(2)14-10-13(4-5-16(14)20-15)11-19-17(22)18(23)21-6-8-24-9-7-21/h4-5,10,20H,3,6-9,11H2,1-2H3,(H,19,22)
• InChIKey: HPKGMHFLTQBJRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(morpholin-4-yl)-2-oxoacetamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(morpholin-4-yl)-2-oxoacetamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-morpholin-4-yl-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.839309
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6336311
• LogD (pH = 7.4): 1.6336298
• Log P: 1.6336311
• 摩尔折射率: 92.2616 cm^3
• 极化性: 36.161255 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.49
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4