(1r,4r)-4-{[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 206816
• 分子式: C22H27NO7
• 平均质量: 417.45228
• 单一同位素质量: 417.17875221
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C22H27NO7/c1-12-15-8-18(28-2)19(29-3)10-17(15)30-22(27)16(12)9-20(24)23-11-13-4-6-14(7-5-13)21(25)26/h8,10,13-14H,4-7,9,11H2,1-3H3,(H,23,24)(H,25,26)/t13-,14-
• InChIKey: BFVQRTZFQMHSTN-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-{[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]methyl}cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164262726
• PubChem CID: 1777277

理论计算性质

• Acid pKa: 4.4689426
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9727088
• LogD (pH = 7.4): -0.7928742
• Log P: 2.0410502
• 摩尔折射率: 108.0843 cm^3
• 极化性: 42.062393 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 7
• 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