(1r,4r)-4-({2-[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 204480
• 分子式: C26H27NO7
• 平均质量: 465.49508
• 单一同位素质量: 465.17875221
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)cc2)Oc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C26H27NO7/c1-16-25(34-19-5-3-2-4-6-19)24(29)21-12-11-20(13-22(21)33-16)32-15-23(28)27-14-17-7-9-18(10-8-17)26(30)31/h2-6,11-13,17-18H,7-10,14-15H2,1H3,(H,27,28)(H,30,31)/t17-,18-
• InChIKey: JPDJVUYSUGKXHQ-IYARVYRRSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({2-[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-({2-[(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxy]acetamido}methyl)cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164260390
• PubChem CID: 3730155

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.3060362
• LogD (pH = 7.4): 0.5616252
• Log P: 3.5026548
• 摩尔折射率: 124.5861 cm^3
• 极化性: 47.841797 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 8
• 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