6-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid

• ChemBase编号: 206522
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCCCCCC(=O)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)NCCCCCC(=O)O
• InChI: InChI=1S/C19H23NO6/c1-11-8-14(21)18-12(2)13(19(25)26-15(18)9-11)10-16(22)20-7-5-3-4-6-17(23)24/h8-9,21H,3-7,10H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: WHCQSOWJJSADFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid
• IUPAC传统名: 6-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]hexanoic acid

登记号

• PubChem SID: 164262432
• PubChem CID: 5862912

理论计算性质

• Acid pKa: 4.5323524
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1084465
• LogD (pH = 7.4): -0.8485707
• Log P: 2.1220157
• 摩尔折射率: 94.9361 cm^3
• 极化性: 36.42834 Å^3
• 极化表面积: 112.93 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