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

• ChemBase编号: 216450
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C)C
• InChI: InChI=1S/C21H27NO4/c1-12(2)9-10-25-18-8-7-16-14(5)17(11-19(23)22-13(3)4)21(24)26-20(16)15(18)6/h7-9,13H,10-11H2,1-6H3,(H,22,23)
• InChIKey: QMBHGXZMEGEUBL-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-(propan-2-yl)acetamide
• IUPAC传统名: 2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-isopropylacetamide

登记号

• PubChem SID: 164272360
• PubChem CID: 8016116

理论计算性质

• Acid pKa: 14.675571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5097442
• LogD (pH = 7.4): 3.5097442
• Log P: 3.5097442
• 摩尔折射率: 102.963 cm^3
• 极化性: 39.36227 Å^3
• 极化表面积: 64.63 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