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

• ChemBase编号: 198645
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCC1CC[C@@H](C(=O)O)CC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2C)O)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C22H27NO6/c1-12-16-7-9-18(24)13(2)20(16)29-22(28)17(12)8-10-19(25)23-11-14-3-5-15(6-4-14)21(26)27/h7,9,14-15,24H,3-6,8,10-11H2,1-2H3,(H,23,25)(H,26,27)/t14?,15-
• InChIKey: CCOOPZMQWBKIGQ-ZVGHLENZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254555
• PubChem CID: 5899427

理论计算性质

• Acid pKa: 4.4165416
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.893702
• LogD (pH = 7.4): 0.075086914
• Log P: 3.0108175
• 摩尔折射率: 106.781 cm^3
• 极化性: 41.208588 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 6
• 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