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

• ChemBase编号: 209701
• 分子式: C28H31NO6
• 平均质量: 477.54884
• 单一同位素质量: 477.21513772
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NC[C@@H]1CCC(C(=O)O)CC1)C)c(c2)CC)c1ccccc1
• Canonical SMILES: CCc1cc2c(cc1OC(C(=O)NC[C@@H]1CCC(CC1)C(=O)O)C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C28H31NO6/c1-3-19-13-23-22(20-7-5-4-6-8-20)14-26(30)35-25(23)15-24(19)34-17(2)27(31)29-16-18-9-11-21(12-10-18)28(32)33/h4-8,13-15,17-18,21H,3,9-12,16H2,1-2H3,(H,29,31)(H,32,33)/t17?,18-,21?
• InChIKey: BLKPFCUMGVQKSL-PBMCCPKQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265611
• PubChem CID: 4835793

理论计算性质

• Acid pKa: 4.1866508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4860582
• LogD (pH = 7.4): 1.7748907
• Log P: 4.8173857
• 摩尔折射率: 140.489 cm^3
• 极化性: 50.823765 Å^3
• 极化表面积: 101.93 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