6-{2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid

• ChemBase编号: 182746
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCC(=O)NCCCCCC(=O)O)CC
• Canonical SMILES: CCc1cc2c(C)cc(=O)oc2cc1OCC(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C20H25NO6/c1-3-14-10-15-13(2)9-20(25)27-17(15)11-16(14)26-12-18(22)21-8-6-4-5-7-19(23)24/h9-11H,3-8,12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: LHAGUWAPZDDHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid
• IUPAC传统名: 6-{2-[(6-ethyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}hexanoic acid

登记号

• PubChem SID: 164238656
• PubChem CID: 1753912

理论计算性质

• Acid pKa: 4.3719587
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5130703
• LogD (pH = 7.4): -0.23887496
• Log P: 2.6705844
• 摩尔折射率: 99.4805 cm^3
• 极化性: 38.326645 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 10
• 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