N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 645276
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1cc(=O)c2c(o1)cccc2)C
• InChI: InChI=1S/C17H17N3O3/c1-19(8-7-12-10-18-20(2)11-12)17(22)16-9-14(21)13-5-3-4-6-15(13)23-16/h3-6,9-11H,7-8H2,1-2H3
• InChIKey: MUQVGDDWCZWTJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-oxochromene-2-carboxamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.121037
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3784089
• LogD (pH = 7.4): 1.3785096
• Log P: 1.378511
• 摩尔折射率: 98.48 cm^3
• 极化性: 32.360893 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.24
• LOG S: -2.99
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4