(1r,4r)-4-({2-[(4-butyl-6-chloro-2-oxo-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 207556
• 分子式: C23H28ClNO6
• 平均质量: 449.92452
• 单一同位素质量: 449.1605153
• SMILES: c12c(c(cc(=O)o1)CCCC)cc(c(c2)OCC(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C23H28ClNO6/c1-2-3-4-16-9-22(27)31-19-11-20(18(24)10-17(16)19)30-13-21(26)25-12-14-5-7-15(8-6-14)23(28)29/h9-11,14-15H,2-8,12-13H2,1H3,(H,25,26)(H,28,29)/t14-,15-
• InChIKey: FDQZIAJMTCXURQ-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({2-[(4-butyl-6-chloro-2-oxo-2H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-({2-[(4-butyl-6-chloro-2-oxochromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164263466
• PubChem CID: 1780094

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8979597
• LogD (pH = 7.4): 1.1535486
• Log P: 4.0945783
• 摩尔折射率: 115.69 cm^3
• 极化性: 45.112762 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 9
• 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