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

• ChemBase编号: 196130
• 分子式: C25H21NO5
• 平均质量: 415.43794
• 单一同位素质量: 415.14197278
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCc1c(OC)cccc1)cc2)c1ccccc1
• Canonical SMILES: COc1ccccc1CNC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C25H21NO5/c1-29-22-10-6-5-9-18(22)15-26-24(27)16-30-19-11-12-20-21(17-7-3-2-4-8-17)14-25(28)31-23(20)13-19/h2-14H,15-16H2,1H3,(H,26,27)
• InChIKey: XHWIREJHJORTJD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252040
• PubChem CID: 1800135

理论计算性质

• Acid pKa: 13.468249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5204055
• LogD (pH = 7.4): 3.5204053
• Log P: 3.5204055
• 摩尔折射率: 125.4438 cm^3
• 极化性: 44.799168 Å^3
• 极化表面积: 73.86 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