N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-methylpropanamide

• ChemBase编号: 217430
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N(CC(c1ccc(cc1)O)O)C
• Canonical SMILES: Oc1ccc(cc1)C(CN(C(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O)C)O
• InChI: InChI=1S/C23H25NO6/c1-13-17-8-10-19(26)14(2)22(17)30-23(29)18(13)9-11-21(28)24(3)12-20(27)15-4-6-16(25)7-5-15/h4-8,10,20,25-27H,9,11-12H2,1-3H3
• InChIKey: FVRHKQAPJNPORR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-methylpropanamide
• IUPAC传统名: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-methylpropanamide

登记号

• PubChem SID: 164273340
• PubChem CID: 16407467

理论计算性质

• Acid pKa: 8.198146
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6871738
• LogD (pH = 7.4): 2.6238198
• Log P: 2.6880388
• 摩尔折射率: 112.2488 cm^3
• 极化性: 43.002098 Å^3
• 极化表面积: 107.3 Å^2
• 可自由旋转的化学键: 6
• 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