1-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)cyclohexane-1-carboxylic acid

• ChemBase编号: 203518
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NC1(C(=O)O)CCCCC1
• Canonical SMILES: O=C(NC1(CCCCC1)C(=O)O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H23NO6/c1-12-11-28-17-10-18-15(8-14(12)17)13(2)16(20(25)29-18)9-19(24)23-22(21(26)27)6-4-3-5-7-22/h8,10-11H,3-7,9H2,1-2H3,(H,23,24)(H,26,27)
• InChIKey: YSVUJQGXCSRXCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)cyclohexane-1-carboxylic acid
• IUPAC传统名: 1-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164259428
• PubChem CID: 1766543

理论计算性质

• Acid pKa: 3.4733548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1800283
• LogD (pH = 7.4): -0.18586454
• Log P: 3.197311
• 摩尔折射率: 104.1939 cm^3
• 极化性: 41.267178 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 4
• 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