N-(3-hydroxypropyl)-2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 211359
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C21H21NO5/c1-14-18(26-13-19(24)22-10-5-11-23)9-8-16-17(12-20(25)27-21(14)16)15-6-3-2-4-7-15/h2-4,6-9,12,23H,5,10-11,13H2,1H3,(H,22,24)
• InChIKey: SJWCUYRJONWLJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-(3-hydroxypropyl)-2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164267269
• PubChem CID: 4838168

理论计算性质

• Acid pKa: 14.574629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8368828
• LogD (pH = 7.4): 1.8368828
• Log P: 1.8368828
• 摩尔折射率: 110.5669 cm^3
• 极化性: 38.769695 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