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

• ChemBase编号: 204681
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C20H23NO6/c1-12-8-19(23)27-17-9-15(6-7-16(12)17)26-11-18(22)21-10-13-2-4-14(5-3-13)20(24)25/h6-9,13-14H,2-5,10-11H2,1H3,(H,21,22)(H,24,25)/t13-,14-
• InChIKey: YLCKQNHDIIGLSU-HDJSIYSDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260591
• PubChem CID: 3537570

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9602091
• LogD (pH = 7.4): -0.78420204
• Log P: 2.1568274
• 摩尔折射率: 97.0822 cm^3
• 极化性: 37.685238 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