6-[2-({4-ethyl-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]hexanoic acid

• ChemBase编号: 215422
• 分子式: C24H31NO7
• 平均质量: 445.50544
• 单一同位素质量: 445.21005234
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCCCCC(=O)O
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NCCCCCC(=O)O)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C24H31NO7/c1-4-15-12-21(29)31-23-16-9-10-24(2,3)32-17(16)13-18(22(15)23)30-14-19(26)25-11-7-5-6-8-20(27)28/h12-13H,4-11,14H2,1-3H3,(H,25,26)(H,27,28)
• InChIKey: HZAJZUMCJOZNEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-({4-ethyl-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]hexanoic acid
• IUPAC传统名: 6-[2-({4-ethyl-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]hexanoic acid

登记号

• PubChem SID: 164271332
• PubChem CID: 16406014

理论计算性质

• Acid pKa: 4.3719587
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0235865
• LogD (pH = 7.4): 0.27164125
• Log P: 3.1811006
• 摩尔折射率: 117.8701 cm^3
• 极化性: 45.6521 Å^3
• 极化表面积: 111.16 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