2-(furan-2-yl)-N-methyl-2-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 638700
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: C(=O)(C(=O)N(Cc1cc(n2nccc2)ccc1)C)c1occc1
• Canonical SMILES: CN(C(=O)C(=O)c1ccco1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H15N3O3/c1-19(17(22)16(21)15-7-3-10-23-15)12-13-5-2-6-14(11-13)20-9-4-8-18-20/h2-11H,12H2,1H3
• InChIKey: UNLABDFMGVMYEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-methyl-2-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(furan-2-yl)-N-methyl-2-oxo-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(2-furyl)-N-methyl-2-oxo-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.001378
• LogD (pH = 7.4): 2.0014346
• Log P: 2.0014353
• 摩尔折射率: 85.2365 cm^3
• 极化性: 32.495285 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: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.37
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5