N-methyl-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 217676
• 分子式: C25H22N2O4
• 平均质量: 414.45318
• 单一同位素质量: 414.15795719
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N(CCc1ncccc1)C)cc2)c1ccccc1
• Canonical SMILES: O=c1oc2cc(OCC(=O)N(CCc3ccccn3)C)ccc2c(c1)c1ccccc1
• InChI: InChI=1S/C25H22N2O4/c1-27(14-12-19-9-5-6-13-26-19)24(28)17-30-20-10-11-21-22(18-7-3-2-4-8-18)16-25(29)31-23(21)15-20/h2-11,13,15-16H,12,14,17H2,1H3
• InChIKey: XXHWSBQXAZAGQM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273586
• PubChem CID: 16407674

理论计算性质

• Acid pKa: 16.61426
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9585917
• LogD (pH = 7.4): 3.0019805
• Log P: 3.0025651
• 摩尔折射率: 125.8976 cm^3
• 极化性: 45.067764 Å^3
• 极化表面积: 68.73 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