3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(propan-2-yl)propanamide

• ChemBase编号: 216196
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NC(C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC(C)C
• InChI: InChI=1S/C20H25NO4/c1-12(2)11-24-15-6-7-16-14(5)17(20(23)25-18(16)10-15)8-9-19(22)21-13(3)4/h6-7,10,13H,1,8-9,11H2,2-5H3,(H,21,22)
• InChIKey: FINKIKNRNHDWPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamide

登记号

• PubChem SID: 164272106
• PubChem CID: 8015908

理论计算性质

• Acid pKa: 15.138464
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0542557
• LogD (pH = 7.4): 3.0542564
• Log P: 3.0542564
• 摩尔折射率: 96.8493 cm^3
• 极化性: 37.59635 Å^3
• 极化表面积: 64.63 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