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

• ChemBase编号: 216586
• 分子式: C23H31NO4
• 平均质量: 385.49654
• 单一同位素质量: 385.22530848
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C)C
• InChI: InChI=1S/C23H31NO4/c1-14(2)9-11-24-21(25)13-19-16(5)18-7-8-20(27-12-10-15(3)4)17(6)22(18)28-23(19)26/h7-8,10,14H,9,11-13H2,1-6H3,(H,24,25)
• InChIKey: WWRXGLHSVTXBQA-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-(3-methylbutyl)acetamide
• IUPAC传统名: 2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(3-methylbutyl)acetamide

登记号

• PubChem SID: 164272496
• PubChem CID: 8016205

理论计算性质

• Acid pKa: 14.772673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3472795
• LogD (pH = 7.4): 4.3472795
• Log P: 4.3472795
• 摩尔折射率: 112.2178 cm^3
• 极化性: 43.04501 Å^3
• 极化表面积: 64.63 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