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

• ChemBase编号: 206578
• 分子式: C25H24ClNO6
• 平均质量: 469.91416
• 单一同位素质量: 469.12921517
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)Cl)OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)c1ccccc1
• Canonical SMILES: O=C(COc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C25H24ClNO6/c26-20-10-19-18(16-4-2-1-3-5-16)11-24(29)33-21(19)12-22(20)32-14-23(28)27-13-15-6-8-17(9-7-15)25(30)31/h1-5,10-12,15,17H,6-9,13-14H2,(H,27,28)(H,30,31)/t15-,17-
• InChIKey: HAVINGMAQNEKHR-JCNLHEQBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262488
• PubChem CID: 1776024

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6980577
• LogD (pH = 7.4): 0.95364654
• Log P: 3.8946762
• 摩尔折射率: 131.1577 cm^3
• 极化性: 47.30772 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