(1r,4r)-4-({2-[(3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 207126
• 分子式: C28H31NO6
• 平均质量: 477.54884
• 单一同位素质量: 477.21513772
• SMILES: c1(c(c(=O)oc2c1c(OCC(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C28H31NO6/c1-17-12-23(34-16-25(30)29-15-20-8-10-21(11-9-20)27(31)32)26-18(2)22(28(33)35-24(26)13-17)14-19-6-4-3-5-7-19/h3-7,12-13,20-21H,8-11,14-16H2,1-2H3,(H,29,30)(H,31,32)/t20-,21-
• InChIKey: YVHAYTCMQXTSLA-MEMLXQNLSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({2-[(3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-({2-[(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164263036
• PubChem CID: 1778129

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4475536
• LogD (pH = 7.4): 1.7031425
• Log P: 4.644172
• 摩尔折射率: 131.1765 cm^3
• 极化性: 50.83404 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8
• 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