3-{[2-(methoxycarbonyl)-4-oxo-4H-chromen-6-yl]carbamoyl}-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase编号: 225582
• 分子式: C18H17NO7
• 平均质量: 359.33008
• 单一同位素质量: 359.10050189
• SMILES: C1(C(C1C(=O)O)(C)C)C(=O)Nc1cc2c(=O)cc(oc2cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(=O)c2c(o1)ccc(c2)NC(=O)C1C(C1(C)C)C(=O)O
• InChI: InChI=1S/C18H17NO7/c1-18(2)13(14(18)16(22)23)15(21)19-8-4-5-11-9(6-8)10(20)7-12(26-11)17(24)25-3/h4-7,13-14H,1-3H3,(H,19,21)(H,22,23)
• InChIKey: IEYKNHMQYZKWMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(methoxycarbonyl)-4-oxo-4H-chromen-6-yl]carbamoyl}-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC传统名: 3-{[2-(methoxycarbonyl)-4-oxochromen-6-yl]carbamoyl}-2,2-dimethylcyclopropane-1-carboxylic acid

登记号

• PubChem SID: 164281492
• PubChem CID: 71753367

理论计算性质

• Acid pKa: 3.559241
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.43100184
• LogD (pH = 7.4): -1.8531705
• Log P: 1.5036517
• 摩尔折射率: 90.8883 cm^3
• 极化性: 34.079044 Å^3
• 极化表面积: 119.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds