(1r,4r)-4-{[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 204821
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C22H27NO6/c1-12-8-17(28-3)20-13(2)16(22(27)29-18(20)9-12)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: YQLALHSFKFCTEI-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-{[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]methyl}cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164260731
• PubChem CID: 1770501

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): -0.121781535
• Log P: 2.712143
• 摩尔折射率: 106.6623 cm^3
• 极化性: 41.278027 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