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

• ChemBase编号: 205948
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H25NO6/c1-2-14-9-20(24)28-18-10-16(7-8-17(14)18)27-12-19(23)22-11-13-3-5-15(6-4-13)21(25)26/h7-10,13,15H,2-6,11-12H2,1H3,(H,22,23)(H,25,26)/t13-,15-
• InChIKey: VAINHEDGSJOOKU-CTYIDZIISA-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]acetamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-({2-[(4-ethyl-2-oxochromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164261858
• PubChem CID: 1806236

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4047778
• LogD (pH = 7.4): -0.33963335
• Log P: 2.601396
• 摩尔折射率: 101.6832 cm^3
• 极化性: 39.51709 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