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

• ChemBase编号: 205736
• 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)NC(C(=O)O)CCCC)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C19H23NO6/c1-4-5-6-13(18(23)24)20-16(22)9-12-11(3)17-14(21)7-10(2)8-15(17)26-19(12)25/h7-8,13,21H,4-6,9H2,1-3H3,(H,20,22)(H,23,24)
• InChIKey: QSEXFRAUXUBYPQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261646
• PubChem CID: 5916557

理论计算性质

• Acid pKa: 3.3835478
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5813839
• LogD (pH = 7.4): -0.90759456
• Log P: 2.6876285
• 摩尔折射率: 94.4996 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: 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