ethyl 3-{7-[(diethylcarbamoyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase编号: 197691
• 分子式: C22H29NO6
• 平均质量: 403.46876
• 单一同位素质量: 403.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N(CC)CC)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)N(CC)CC
• InChI: InChI=1S/C22H29NO6/c1-6-23(7-2)19(24)13-28-18-11-9-16-14(4)17(10-12-20(25)27-8-3)22(26)29-21(16)15(18)5/h9,11H,6-8,10,12-13H2,1-5H3
• InChIKey: BJYLPCZINYCZTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{7-[(diethylcarbamoyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC传统名: ethyl 3-{7-[(diethylcarbamoyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}propanoate

登记号

• PubChem SID: 164253601
• PubChem CID: 1751698

理论计算性质

• Acid pKa: 16.591259
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7376611
• LogD (pH = 7.4): 2.7376611
• Log P: 2.7376611
• 摩尔折射率: 109.2746 cm^3
• 极化性: 42.2429 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 10
• 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