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

• ChemBase编号: 198965
• 分子式: C27H27NO6
• 平均质量: 461.50638
• 单一同位素质量: 461.18383759
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCCCC(=O)O)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1)NCCCCCC(=O)O
• InChI: InChI=1S/C27H27NO6/c1-16-19-13-21-22(18-9-5-3-6-10-18)15-33-25(21)17(2)26(19)34-27(32)20(16)14-23(29)28-12-8-4-7-11-24(30)31/h3,5-6,9-10,13,15H,4,7-8,11-12,14H2,1-2H3,(H,28,29)(H,30,31)
• InChIKey: FUONMYWBQDHFJE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254875
• PubChem CID: 1803383

理论计算性质

• Acid pKa: 4.5326753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2213266
• LogD (pH = 7.4): 1.4495559
• Log P: 4.23193
• 摩尔折射率: 126.9325 cm^3
• 极化性: 51.080845 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: Rare Derivatives of Natural Compounds