2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(3-hydroxypropyl)acetamide

• ChemBase编号: 216579
• 分子式: C20H25NO5
• 平均质量: 359.4162
• 单一同位素质量: 359.17327291
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)NCCCO)C
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)c(OCC(=C)C)cc(c2)C
• InChI: InChI=1S/C20H25NO5/c1-12(2)11-25-16-8-13(3)9-17-19(16)14(4)15(20(24)26-17)10-18(23)21-6-5-7-22/h8-9,22H,1,5-7,10-11H2,2-4H3,(H,21,23)
• InChIKey: LLXXGLHROMSRRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(3-hydroxypropyl)acetamide
• IUPAC传统名: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(3-hydroxypropyl)acetamide

登记号

• PubChem SID: 164272489
• PubChem CID: 8016200

理论计算性质

• Acid pKa: 14.640197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.719584
• LogD (pH = 7.4): 1.719584
• Log P: 1.719584
• 摩尔折射率: 99.2798 cm^3
• 极化性: 38.154663 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 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