6-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid

• ChemBase编号: 193297
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCCCCCC(=O)O)cc2)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)C)NCCCCCC(=O)O
• InChI: InChI=1S/C19H23NO6/c1-12-13(2)19(24)26-16-10-14(7-8-15(12)16)25-11-17(21)20-9-5-3-4-6-18(22)23/h7-8,10H,3-6,9,11H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: JPPKPDUGZLBDJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid
• IUPAC传统名: 6-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]acetamido}hexanoic acid

登记号

• PubChem SID: 164249207
• PubChem CID: 1792985

理论计算性质

• Acid pKa: 4.3719587
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.95063084
• LogD (pH = 7.4): -0.80131453
• Log P: 2.1081448
• 摩尔折射率: 94.1954 cm^3
• 极化性: 36.568836 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 9
• 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