6-methyl-4-oxo-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-4H-pyran-2-carboxamide

• ChemBase编号: 613831
• 分子式: C15H13N3O4
• 平均质量: 299.28142
• 单一同位素质量: 299.09060591
• SMILES: c1(cc(=O)cc(o1)C)C(=O)NCc1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: Cc1cc(=O)cc(o1)C(=O)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C15H13N3O4/c1-8-4-10(19)6-13(22-8)14(20)16-7-9-2-3-11-12(5-9)18-15(21)17-11/h2-6H,7H2,1H3,(H,16,20)(H2,17,18,21)
• InChIKey: JFYAAVOPDVSEEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-4H-pyran-2-carboxamide
• IUPAC传统名: 6-methyl-4-oxo-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]pyran-2-carboxamide
• 别名: 6-methyl-4-oxo-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-4H-pyran-2-carboxamide

理论计算性质

Provided by Chembridge

• Log P: -0.23
• LOG S: -2.5
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3

JChem

• 摩尔折射率: 84.3282 cm^3
• 极化性: 29.317524 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.638865
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.73424876
• LogD (pH = 7.4): 0.7342465
• Log P: 0.7342489