N-(2-hydroxy-2-phenylethyl)-2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamide

• ChemBase编号: 212827
• 分子式: C27H25NO5
• 平均质量: 443.4911
• 单一同位素质量: 443.17327291
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(C(=O)NCC(c1ccccc1)O)C
• Canonical SMILES: O=c1cc(c2ccccc2)c2c(o1)c(C)c(cc2)OC(C(=O)NCC(c1ccccc1)O)C
• InChI: InChI=1S/C27H25NO5/c1-17-24(32-18(2)27(31)28-16-23(29)20-11-7-4-8-12-20)14-13-21-22(15-25(30)33-26(17)21)19-9-5-3-6-10-19/h3-15,18,23,29H,16H2,1-2H3,(H,28,31)
• InChIKey: ZWRHLSBPXJAOOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]propanamide

登记号

• PubChem SID: 164268737
• PubChem CID: 4965998

理论计算性质

• Acid pKa: 13.416724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1299276
• LogD (pH = 7.4): 4.129927
• Log P: 4.1299276
• 摩尔折射率: 134.4782 cm^3
• 极化性: 48.348656 Å^3
• 极化表面积: 84.86 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: Derivatives & analogs of Natural Compounds