2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl)acetamide

• ChemBase编号: 218730
• 分子式: C21H25NO7S
• 平均质量: 435.4907
• 单一同位素质量: 435.13517315
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)Cc1c(c2c(oc1=O)cc(cc2OCC(=C)C)C)C
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C21H25NO7S/c1-11(2)8-28-17-5-12(3)6-18-20(17)13(4)14(21(25)29-18)7-19(24)22-15-9-30(26,27)10-16(15)23/h5-6,15-16,23H,1,7-10H2,2-4H3,(H,22,24)
• InChIKey: QWFWKYDIYVBCSZ-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-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)acetamide
• IUPAC传统名: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)acetamide

登记号

• PubChem SID: 164274640
• PubChem CID: 16408681

理论计算性质

• Acid pKa: 12.786354
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.43951514
• LogD (pH = 7.4): 0.4395136
• Log P: 0.4395152
• 摩尔折射率: 109.3566 cm^3
• 极化性: 43.51503 Å^3
• 极化表面积: 119.0 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