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

• ChemBase编号: 201584
• 分子式: C27H27NO6
• 平均质量: 461.50638
• 单一同位素质量: 461.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCCCCCC(=O)O
• InChI: InChI=1S/C27H27NO6/c1-17-19(11-12-25(29)28-13-7-3-6-10-26(30)31)27(32)34-24-15-23-21(14-20(17)24)22(16-33-23)18-8-4-2-5-9-18/h2,4-5,8-9,14-16H,3,6-7,10-13H2,1H3,(H,28,29)(H,30,31)
• InChIKey: JQOOXOCEFBSNIB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257494
• PubChem CID: 1760469

理论计算性质

• Acid pKa: 4.4718714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0973976
• LogD (pH = 7.4): 1.3314838
• Log P: 4.163077
• 摩尔折射率: 126.4923 cm^3
• 极化性: 51.158276 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 10
• 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