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

• ChemBase编号: 207684
• 分子式: C22H26ClNO6
• 平均质量: 435.89794
• 单一同位素质量: 435.14486524
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OC(C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OC(C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)C
• InChI: InChI=1S/C22H26ClNO6/c1-3-14-8-20(25)30-18-10-19(17(23)9-16(14)18)29-12(2)21(26)24-11-13-4-6-15(7-5-13)22(27)28/h8-10,12-13,15H,3-7,11H2,1-2H3,(H,24,26)(H,27,28)/t12?,13-,15-
• InChIKey: PRJMUHABANULGT-ITGFMWSFSA-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]propanamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-({2-[(6-chloro-4-ethyl-2-oxochromen-7-yl)oxy]propanamido}methyl)cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164263594
• PubChem CID: 4553793

理论计算性质

• Acid pKa: 4.1866508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4428775
• LogD (pH = 7.4): 0.7317099
• Log P: 3.774205
• 摩尔折射率: 110.9819 cm^3
• 极化性: 43.282543 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