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

• ChemBase编号: 468076
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)c1c(N2CCOCC2)cccc1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C23H27N3O2/c1-3-20-16(2)19-14-17(8-9-21(19)25-20)15-24-23(27)18-6-4-5-7-22(18)26-10-12-28-13-11-26/h4-9,14,25H,3,10-13,15H2,1-2H3,(H,24,27)
• InChIKey: GOHBRLOHTXALDH-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)benzamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(morpholin-4-yl)benzamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-morpholin-4-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.26292
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9958456
• LogD (pH = 7.4): 3.9958458
• Log P: 3.9958458
• 摩尔折射率: 113.9502 cm^3
• 极化性: 43.648346 Å^3
• 极化表面积: 57.36 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: 2
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.75
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5