N-{4-[(4,6-dimethyl-2-oxo-2H-pyran-5-yl)formamido]butyl}-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide

• ChemBase编号: 187680
• 分子式: C20H24N2O6
• 平均质量: 388.41436
• 单一同位素质量: 388.1634365
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)NCCCCNC(=O)c1c(oc(=O)cc1C)C
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)NCCCCNC(=O)c1c(C)cc(=O)oc1C
• InChI: InChI=1S/C20H24N2O6/c1-11-9-15(23)27-13(3)17(11)19(25)21-7-5-6-8-22-20(26)18-12(2)10-16(24)28-14(18)4/h9-10H,5-8H2,1-4H3,(H,21,25)(H,22,26)
• InChIKey: GFBPQHCROBOTDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(4,6-dimethyl-2-oxo-2H-pyran-5-yl)formamido]butyl}-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
• IUPAC传统名: N-{4-[(2,4-dimethyl-6-oxopyran-3-yl)formamido]butyl}-2,4-dimethyl-6-oxopyran-3-carboxamide

登记号

• PubChem SID: 164243590
• PubChem CID: 1765326

理论计算性质

• Acid pKa: 15.061708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49204755
• LogD (pH = 7.4): 0.4922821
• Log P: 0.49228507
• 摩尔折射率: 105.3704 cm^3
• 极化性: 39.159775 Å^3
• 极化表面积: 110.8 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