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

• ChemBase编号: 205108
• 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)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C24H29NO6/c1-6-7-8-18(22(27)28)25-21(26)10-15-13(2)14-9-16-17(24(3,4)5)12-30-19(16)11-20(14)31-23(15)29/h9,11-12,18H,6-8,10H2,1-5H3,(H,25,26)(H,27,28)
• InChIKey: VVJSGHRIWRRTGK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261018
• PubChem CID: 4562940

理论计算性质

• 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: 8
• 里宾斯基五规则: true
• Acid pKa: 3.552918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2412043
• LogD (pH = 7.4): 0.82305545
• Log P: 4.181952
• 摩尔折射率: 114.9845 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds