2-(1-methyl-1H-pyrrol-2-yl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-2-oxoacetamide

• ChemBase编号: 479748
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: C(=O)(c1n(ccc1)C)C(=O)NC(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C20H19N3O2/c1-14-5-7-15(8-6-14)18(16-9-11-21-12-10-16)22-20(25)19(24)17-4-3-13-23(17)2/h3-13,18H,1-2H3,(H,22,25)
• InChIKey: NOUDLIVEMDWWOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-2-yl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]-2-oxoacetamide
• IUPAC传统名: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• 别名: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.806938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.828963
• LogD (pH = 7.4): 2.9336667
• Log P: 2.9352446
• 摩尔折射率: 96.2873 cm^3
• 极化性: 36.62798 Å^3
• 极化表面积: 63.99 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: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.82
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5