4-{[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 201536
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c12c(c(cc(=O)o1)CC(=O)NCC1CC[C@H](C(=O)O)CC1)ccc(c2C)O
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2C)O)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C20H23NO6/c1-11-16(22)7-6-15-14(9-18(24)27-19(11)15)8-17(23)21-10-12-2-4-13(5-3-12)20(25)26/h6-7,9,12-13,22H,2-5,8,10H2,1H3,(H,21,23)(H,25,26)/t12?,13-
• InChIKey: AAGZXUAWWBZQIW-SBBUAOTASA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: 4-{[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetamido]methyl}cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164257446
• PubChem CID: 6067540

理论计算性质

• Acid pKa: 4.4688635
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1015108
• LogD (pH = 7.4): -0.7257251
• Log P: 2.1706984
• 摩尔折射率: 97.8229 cm^3
• 极化性: 37.544285 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 5
• 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