N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(morpholin-4-yl)-2-oxoacetamide

• ChemBase编号: 766937
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C(=O)N1CCOCC1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C19H25N3O3/c1-4-16-13(3)15-10-12(2)9-14(17(15)21-16)11-20-18(23)19(24)22-5-7-25-8-6-22/h9-10,21H,4-8,11H2,1-3H3,(H,20,23)
• InChIKey: PFEPUDFBVLLAMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(morpholin-4-yl)-2-oxoacetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(morpholin-4-yl)-2-oxoacetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-morpholin-4-yl-2-oxoacetamide

理论计算性质

JChem

• 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
• Acid pKa: 12.863726
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1470525
• LogD (pH = 7.4): 2.1470513
• Log P: 2.1470525
• 摩尔折射率: 97.3028 cm^3
• 极化性: 37.9252 Å^3

Provided by Chembridge

• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.98