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

• ChemBase编号: 199115
• 分子式: C22H25NO6
• 平均质量: 399.437
• 单一同位素质量: 399.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCCCC(=O)O)C)cc1c(c2C)occ1C
• Canonical SMILES: Cc1c(CC(=O)NCCCCCC(=O)O)c(=O)oc2c1cc1c(C)coc1c2C
• InChI: InChI=1S/C22H25NO6/c1-12-11-28-20-14(3)21-16(9-15(12)20)13(2)17(22(27)29-21)10-18(24)23-8-6-4-5-7-19(25)26/h9,11H,4-8,10H2,1-3H3,(H,23,24)(H,25,26)
• InChIKey: XUTSQALHFXZMCW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255025
• PubChem CID: 1754318

理论计算性质

• Acid pKa: 4.5326753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0875227
• LogD (pH = 7.4): 0.3157519
• Log P: 3.098126
• 摩尔折射率: 106.8375 cm^3
• 极化性: 41.91424 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds