N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 380331
• 分子式: C15H12N2O4
• 平均质量: 284.26678
• 单一同位素质量: 284.07970687
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)c1cc(=O)c2c(o1)cccc2)Cc1nocc1
• InChI: InChI=1S/C15H12N2O4/c1-17(9-10-6-7-20-16-10)15(19)14-8-12(18)11-4-2-3-5-13(11)21-14/h2-8H,9H2,1H3
• InChIKey: PQLJCNSJVQZTAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxochromene-2-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-N-methyl-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.100281
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1080068
• LogD (pH = 7.4): 1.108007
• Log P: 1.108007
• 摩尔折射率: 75.7414 cm^3
• 极化性: 27.971573 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.4
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 3