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

• ChemBase编号: 212324
• 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)NCC(c1ccccc1)O)cc2)c1ccccc1
• Canonical SMILES: O=C(NCC(c1ccccc1)O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C25H21NO5/c27-22(18-9-5-2-6-10-18)15-26-24(28)16-30-19-11-12-20-21(17-7-3-1-4-8-17)14-25(29)31-23(20)13-19/h1-14,22,27H,15-16H2,(H,26,28)
• InChIKey: UYGNVAUODFXWOK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268234
• PubChem CID: 4964659

理论计算性质

• Acid pKa: 13.4052725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.047742
• LogD (pH = 7.4): 3.0477414
• Log P: 3.047742
• 摩尔折射率: 124.9431 cm^3
• 极化性: 44.741055 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