4-(4-carbamoyl-2,6-dimethoxyphenoxymethyl)-5-methylfuran-2-carboxamide

• ChemBase编号: 185137
• 分子式: C16H18N2O6
• 平均质量: 334.32392
• 单一同位素质量: 334.11648631
• SMILES: c1(oc(c(c1)COc1c(cc(C(=O)N)cc1OC)OC)C)C(=O)N
• Canonical SMILES: COc1cc(cc(c1OCc1cc(oc1C)C(=O)N)OC)C(=O)N
• InChI: InChI=1S/C16H18N2O6/c1-8-10(6-13(24-8)16(18)20)7-23-14-11(21-2)4-9(15(17)19)5-12(14)22-3/h4-6H,7H2,1-3H3,(H2,17,19)(H2,18,20)
• InChIKey: KCFKJLDCIFYYAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-carbamoyl-2,6-dimethoxyphenoxymethyl)-5-methylfuran-2-carboxamide
• IUPAC传统名: 4-(4-carbamoyl-2,6-dimethoxyphenoxymethyl)-5-methylfuran-2-carboxamide

登记号

• PubChem SID: 164241047
• PubChem CID: 4558432

理论计算性质

• Acid pKa: 13.530312
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18579362
• LogD (pH = 7.4): 0.18579398
• Log P: 0.1857937
• 摩尔折射率: 85.7576 cm^3
• 极化性: 31.917242 Å^3
• 极化表面积: 127.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds