2-(furan-2-yl)-N-methyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-oxoacetamide

• ChemBase编号: 562192
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: C(=O)(C(=O)N(Cc1cn(nc1)c1cc(ccc1)C)C)c1occc1
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN(C(=O)C(=O)c1ccco1)C
• InChI: InChI=1S/C18H17N3O3/c1-13-5-3-6-15(9-13)21-12-14(10-19-21)11-20(2)18(23)17(22)16-7-4-8-24-16/h3-10,12H,11H2,1-2H3
• InChIKey: MJSBEYOLCZIOSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-methyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-oxoacetamide
• IUPAC传统名: 2-(furan-2-yl)-N-methyl-N-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}-2-oxoacetamide
• 别名: 2-(2-furyl)-N-methyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-oxoacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5148253
• LogD (pH = 7.4): 2.5148563
• Log P: 2.5148566
• 摩尔折射率: 90.2777 cm^3
• 极化性: 34.257862 Å^3
• 极化表面积: 68.34 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: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.46
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5