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

• ChemBase编号: 218676
• 分子式: C21H27NO7
• 平均质量: 405.44158
• 单一同位素质量: 405.17875221
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)(C)C
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)OC(CC2=O)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H27NO7/c1-21(2)9-16(24)19-15(23)7-14(8-17(19)29-21)28-11-18(25)22-10-12-3-5-13(6-4-12)20(26)27/h7-8,12-13,23H,3-6,9-11H2,1-2H3,(H,22,25)(H,26,27)/t12-,13-
• InChIKey: TTZOCWWUKXKDJB-JOCQHMNTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274586
• PubChem CID: 16408628

理论计算性质

• Acid pKa: 4.329891
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.232587
• LogD (pH = 7.4): -0.513242
• Log P: 2.4292235
• 摩尔折射率: 103.3538 cm^3
• 极化性: 40.332138 Å^3
• 极化表面积: 122.16 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