1-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]cyclohexane-1-carboxylic acid

• ChemBase编号: 201572
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NC1(C(=O)O)CCCCC1
• Canonical SMILES: O=C(NC1(CCCCC1)C(=O)O)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C21H25NO6/c1-12-14-6-8-16(23)13(2)18(14)28-19(25)15(12)7-9-17(24)22-21(20(26)27)10-4-3-5-11-21/h6,8,23H,3-5,7,9-11H2,1-2H3,(H,22,24)(H,26,27)
• InChIKey: YZIPRXZMDZUQFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]cyclohexane-1-carboxylic acid
• IUPAC传统名: 1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164257482
• PubChem CID: 5929073

理论计算性质

• Acid pKa: 3.59125
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.27449
• LogD (pH = 7.4): -0.22748527
• Log P: 3.1791909
• 摩尔折射率: 101.9347 cm^3
• 极化性: 39.375984 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 5
• 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