4-{[2-({8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 210204
• 分子式: C26H29NO7
• 平均质量: 467.51096
• 单一同位素质量: 467.19440227
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)NC[C@H]1CCC(C(=O)O)CC1)C)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(C(=O)NC[C@@H]1CCC(CC1)C(=O)O)C
• InChI: InChI=1S/C26H29NO7/c1-14-22(33-15(2)24(28)27-13-16-4-6-17(7-5-16)25(29)30)11-10-20-19-9-8-18(32-3)12-21(19)26(31)34-23(14)20/h8-12,15-17H,4-7,13H2,1-3H3,(H,27,28)(H,29,30)/t15?,16-,17?
• InChIKey: UNQWRJQUEITUOQ-YAUDXCEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-({8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: 4-{[2-({8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)propanamido]methyl}cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164266114
• PubChem CID: 4836381

理论计算性质

• Acid pKa: 4.1866508
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5925877
• LogD (pH = 7.4): 0.88141996
• Log P: 3.9239151
• 摩尔折射率: 124.189 cm^3
• 极化性: 49.3274 Å^3
• 极化表面积: 111.16 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