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

• ChemBase编号: 207741
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c(C)cc(=O)o2)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H25NO6/c1-12-7-16(20-13(2)9-19(24)28-17(20)8-12)27-11-18(23)22-10-14-3-5-15(6-4-14)21(25)26/h7-9,14-15H,3-6,10-11H2,1-2H3,(H,22,23)(H,25,26)/t14-,15-
• InChIKey: WKVKJOYONAXNFU-SHTZXODSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263651
• PubChem CID: 1780763

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4736304
• LogD (pH = 7.4): -0.27078062
• Log P: 2.670249
• 摩尔折射率: 102.1234 cm^3
• 极化性: 39.444996 Å^3
• 极化表面积: 101.93 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