N-(3-hydroxypropyl)-2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 212974
• 分子式: C17H21NO5
• 平均质量: 319.35234
• 单一同位素质量: 319.14197278
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NCCCO
• Canonical SMILES: Cc1c(CC(=O)NCCCO)c(=O)oc2c1ccc(c2C)OC
• InChI: InChI=1S/C17H21NO5/c1-10-12-5-6-14(22-3)11(2)16(12)23-17(21)13(10)9-15(20)18-7-4-8-19/h5-6,19H,4,7-9H2,1-3H3,(H,18,20)
• InChIKey: CHRSJEMQCKMERG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-(3-hydroxypropyl)-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164268884
• PubChem CID: 4966325

理论计算性质

• Acid pKa: 14.673399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7449729
• LogD (pH = 7.4): 0.7449729
• Log P: 0.7449729
• 摩尔折射率: 85.8351 cm^3
• 极化性: 32.89317 Å^3
• 极化表面积: 84.86 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