methyl 2-{7-[(diethylcarbamoyl)methoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase编号: 197898
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N(CC)CC)CC(=O)OC
• Canonical SMILES: CCN(C(=O)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)OC)CC
• InChI: InChI=1S/C19H23NO6/c1-5-20(6-2)17(21)11-25-13-7-8-14-12(3)15(10-18(22)24-4)19(23)26-16(14)9-13/h7-9H,5-6,10-11H2,1-4H3
• InChIKey: ZKYJVAWGWVQVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{7-[(diethylcarbamoyl)methoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetate
• IUPAC传统名: methyl 2-{7-[(diethylcarbamoyl)methoxy]-4-methyl-2-oxochromen-3-yl}acetate

登记号

• PubChem SID: 164253808
• PubChem CID: 1297076

理论计算性质

• Acid pKa: 16.591719
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4228631
• LogD (pH = 7.4): 1.4228631
• Log P: 1.4228631
• 摩尔折射率: 94.8838 cm^3
• 极化性: 36.813488 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 8
• 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