6-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)hexanoic acid

• ChemBase编号: 206156
• 分子式: C25H31NO6
• 平均质量: 441.51674
• 单一同位素质量: 441.21513772
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCCCC(=O)O)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)NCCCCCC(=O)O
• InChI: InChI=1S/C25H31NO6/c1-14-16-11-18-19(25(3,4)5)13-31-22(18)15(2)23(16)32-24(30)17(14)12-20(27)26-10-8-6-7-9-21(28)29/h11,13H,6-10,12H2,1-5H3,(H,26,27)(H,28,29)
• InChIKey: XWYMYMZNIORHJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)hexanoic acid
• IUPAC传统名: 6-(2-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)hexanoic acid

登记号

• PubChem SID: 164262066
• PubChem CID: 1806968

理论计算性质

• Acid pKa: 4.5326753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1191576
• LogD (pH = 7.4): 1.3473868
• Log P: 4.1297607
• 摩尔折射率: 120.4622 cm^3
• 极化性: 47.4262 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