6-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)hexanoic acid

• ChemBase编号: 204709
• 分子式: C24H29NO6
• 平均质量: 427.49016
• 单一同位素质量: 427.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)NCCCCCC(=O)O
• InChI: InChI=1S/C24H29NO6/c1-14-15-10-17-18(24(2,3)4)13-30-19(17)12-20(15)31-23(29)16(14)11-21(26)25-9-7-5-6-8-22(27)28/h10,12-13H,5-9,11H2,1-4H3,(H,25,26)(H,27,28)
• InChIKey: QWVDBTAISJDLQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)hexanoic acid
• IUPAC传统名: 6-(2-{3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)hexanoic acid

登记号

• PubChem SID: 164260619
• PubChem CID: 1770110

理论计算性质

• Acid pKa: 4.5326753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.605736
• LogD (pH = 7.4): 0.8339654
• Log P: 3.6163392
• 摩尔折射率: 115.421 cm^3
• 极化性: 45.66228 Å^3
• 极化表面积: 105.84 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