N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-methylfuran-2-carboxamide

• ChemBase编号: 340684
• 分子式: C17H15NO4
• 平均质量: 297.3053
• 单一同位素质量: 297.10010797
• SMILES: C(=O)(c1c(cco1)C)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2)NC(=O)c1occc1C)C
• InChI: InChI=1S/C17H15NO4/c1-9-4-5-21-16(9)17(20)18-13-8-12-10(2)7-15(19)22-14(12)6-11(13)3/h4-8H,1-3H3,(H,18,20)
• InChIKey: OSVOBBJLKRTYJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-methylfuran-2-carboxamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-3-methylfuran-2-carboxamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 11.779286
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2617283
• LogD (pH = 7.4): 3.2617111
• Log P: 3.2617285
• 摩尔折射率: 83.8374 cm^3
• 极化性: 30.566357 Å^3
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.39
• 极化表面积: 72.45 Å^2
• 可自由旋转的化学键: 2