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

• ChemBase编号: 467302
• 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(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1cc(=O)c2c(o1)cccc2)CCn1cccn1
• InChI: InChI=1S/C17H17N3O3/c1-2-19(10-11-20-9-5-8-18-20)17(22)16-12-14(21)13-6-3-4-7-15(13)23-16/h3-9,12H,2,10-11H2,1H3
• InChIKey: MBRKDFHTRDOUBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105856
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5237727
• LogD (pH = 7.4): 1.5239037
• Log P: 1.5239055
• 摩尔折射率: 97.95 cm^3
• 极化性: 32.44129 Å^3
• 极化表面积: 64.43 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: 0.89
• LOG S: -2.23
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 5