6-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid

• ChemBase编号: 199130
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NCCCCCC(=O)O
• InChI: InChI=1S/C19H23NO6/c1-11-13-7-8-15(21)12(2)18(13)26-19(25)14(11)10-16(22)20-9-5-3-4-6-17(23)24/h7-8,21H,3-6,9-10H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: SZFVOYUIBASGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid
• IUPAC传统名: 6-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]hexanoic acid

登记号

• PubChem SID: 164255040
• PubChem CID: 5868381

理论计算性质

• Acid pKa: 4.5325847
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1105769
• LogD (pH = 7.4): -0.7221302
• Log P: 2.1220157
• 摩尔折射率: 94.9361 cm^3
• 极化性: 36.428265 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