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

• ChemBase编号: 199858
• 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)OC)C)CC(=O)NCC1CC[C@H](C(=O)O)CC1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C22H27NO6/c1-12-16-8-9-18(28-3)13(2)20(16)29-22(27)17(12)10-19(24)23-11-14-4-6-15(7-5-14)21(25)26/h8-9,14-15H,4-7,10-11H2,1-3H3,(H,23,24)(H,25,26)/t14?,15-
• InChIKey: RRPNRAOSIKSLHI-ZVGHLENZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255768
• PubChem CID: 1756452

理论计算性质

• Acid pKa: 4.4689426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6438015
• LogD (pH = 7.4): -0.12178153
• Log P: 2.712143
• 摩尔折射率: 106.6623 cm^3
• 极化性: 41.277946 Å^3
• 极化表面积: 101.93 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