2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(2-methoxyethyl)acetamide

• ChemBase编号: 216495
• 分子式: C21H27NO5
• 平均质量: 373.44278
• 单一同位素质量: 373.18892297
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CC(=O)NCCOC
• Canonical SMILES: COCCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C
• InChI: InChI=1S/C21H27NO5/c1-13(2)8-10-26-18-7-6-16-14(3)17(12-19(23)22-9-11-25-5)21(24)27-20(16)15(18)4/h6-8H,9-12H2,1-5H3,(H,22,23)
• InChIKey: QXTROWINRQHLQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(2-methoxyethyl)acetamide
• IUPAC传统名: 2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(2-methoxyethyl)acetamide

登记号

• PubChem SID: 164272405
• PubChem CID: 8016152

理论计算性质

• Acid pKa: 14.648679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6893857
• LogD (pH = 7.4): 2.6893857
• Log P: 2.6893857
• 摩尔折射率: 104.8391 cm^3
• 极化性: 40.063965 Å^3
• 极化表面积: 73.86 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