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

• ChemBase编号: 201994
• 分子式: C26H25NO6
• 平均质量: 447.4798
• 单一同位素质量: 447.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C26H25NO6/c1-3-4-10-21(25(29)30)27-24(28)12-18-15(2)17-11-19-20(16-8-6-5-7-9-16)14-32-22(19)13-23(17)33-26(18)31/h5-9,11,13-14,21H,3-4,10,12H2,1-2H3,(H,27,28)(H,29,30)
• InChIKey: KBXPVYWTYXFJEC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257904
• PubChem CID: 3825762

理论计算性质

• Acid pKa: 3.5494337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3400173
• LogD (pH = 7.4): 0.924096
• Log P: 4.284121
• 摩尔折射率: 121.4548 cm^3
• 极化性: 49.315407 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