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

• ChemBase编号: 212341
• 分子式: C25H22N2O4
• 平均质量: 414.45318
• 单一同位素质量: 414.15795719
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(C(=O)NCc1ncccc1)C
• Canonical SMILES: O=c1oc2c(C)c(ccc2c(c1)c1ccccc1)OC(C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C25H22N2O4/c1-16-22(30-17(2)25(29)27-15-19-10-6-7-13-26-19)12-11-20-21(14-23(28)31-24(16)20)18-8-4-3-5-9-18/h3-14,17H,15H2,1-2H3,(H,27,29)
• InChIKey: DSDWDNRZNKHQMI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268251
• PubChem CID: 4964700

理论计算性质

• Acid pKa: 12.645947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.606081
• LogD (pH = 7.4): 3.6238282
• Log P: 3.6240618
• 摩尔折射率: 125.8366 cm^3
• 极化性: 44.991024 Å^3
• 极化表面积: 77.52 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