4-({2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 209760
• 分子式: C27H37NO6
• 平均质量: 471.58578
• 单一同位素质量: 471.26208791
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NC[C@H]1CCC(C(=O)O)CC1)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)NC[C@@H]1CCC(CC1)C(=O)O
• InChI: InChI=1S/C27H37NO6/c1-4-5-6-7-8-22-17(2)21-13-14-23(18(3)25(21)34-27(22)32)33-16-24(29)28-15-19-9-11-20(12-10-19)26(30)31/h13-14,19-20H,4-12,15-16H2,1-3H3,(H,28,29)(H,30,31)/t19-,20?
• InChIKey: VWOOUTZXHHVCRN-ULHFLLESSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: 4-({2-[(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164265670
• PubChem CID: 4835840

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0920243
• LogD (pH = 7.4): 2.347613
• Log P: 5.288643
• 摩尔折射率: 129.4855 cm^3
• 极化性: 50.455185 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds