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

• ChemBase编号: 207567
• 分子式: C21H24ClNO6
• 平均质量: 421.87136
• 单一同位素质量: 421.12921517
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OCC(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H24ClNO6/c1-2-13-7-20(25)29-17-9-18(16(22)8-15(13)17)28-11-19(24)23-10-12-3-5-14(6-4-12)21(26)27/h7-9,12,14H,2-6,10-11H2,1H3,(H,23,24)(H,26,27)/t12-,14-
• InChIKey: LJPREBXHNZWEQC-MQMHXKEQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263477
• PubChem CID: 1780119

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0088224
• LogD (pH = 7.4): 0.26441127
• Log P: 3.2054408
• 摩尔折射率: 106.488 cm^3
• 极化性: 41.45362 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 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