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

• ChemBase编号: 834453
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C(=O)c1n(ccc1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C(=O)c1cccn1C)C
• InChI: InChI=1S/C20H23N3O2/c1-5-16-13(3)15-10-12(2)9-14(18(15)22-16)11-21-20(25)19(24)17-7-6-8-23(17)4/h6-10,22H,5,11H2,1-4H3,(H,21,25)
• InChIKey: FYKQXMBUKZKOTF-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-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.803746
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7029438
• LogD (pH = 7.4): 3.7029424
• Log P: 3.7029438
• 摩尔折射率: 99.9628 cm^3
• 极化性: 38.51447 Å^3
• 极化表面积: 66.89 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: 2.87
• LOG S: -4.11
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 5