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

• ChemBase编号: 206365
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)cc(c2)C
• InChI: InChI=1S/C22H27NO6/c1-3-15-10-20(25)29-18-9-13(2)8-17(21(15)18)28-12-19(24)23-11-14-4-6-16(7-5-14)22(26)27/h8-10,14,16H,3-7,11-12H2,1-2H3,(H,23,24)(H,26,27)/t14-,16-
• InChIKey: AIKXQDGJPPLSHC-KOMQPUFPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262275
• PubChem CID: 1807549

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9181991
• LogD (pH = 7.4): 0.17378804
• Log P: 3.1148176
• 摩尔折射率: 106.7244 cm^3
• 极化性: 41.277714 Å^3
• 极化表面积: 101.93 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