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

• ChemBase编号: 206818
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)C
• InChI: InChI=1S/C22H27NO6/c1-3-15-10-20(24)29-19-11-17(8-9-18(15)19)28-13(2)21(25)23-12-14-4-6-16(7-5-14)22(26)27/h8-11,13-14,16H,3-7,12H2,1-2H3,(H,23,25)(H,26,27)/t13?,14-,16-
• InChIKey: PFJDIEDFCSXTMD-QCMUWMSMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262728
• PubChem CID: 5198143

理论计算性质

• Acid pKa: 4.1866508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.838833
• LogD (pH = 7.4): 0.12766527
• Log P: 3.1701603
• 摩尔折射率: 106.1771 cm^3
• 极化性: 41.35006 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