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

• ChemBase编号: 205209
• 分子式: C22H25NO6
• 平均质量: 399.437
• 单一同位素质量: 399.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C22H25NO6/c1-6-16(20(25)26)23-19(24)8-13-11(2)12-7-14-15(22(3,4)5)10-28-17(14)9-18(12)29-21(13)27/h7,9-10,16H,6,8H2,1-5H3,(H,23,24)(H,25,26)
• InChIKey: CTOQMBWDDNGOOI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261119
• PubChem CID: 3714799

理论计算性质

• Acid pKa: 3.406304
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2112672
• LogD (pH = 7.4): -0.10849955
• Log P: 3.2928147
• 摩尔折射率: 105.7825 cm^3
• 极化性: 41.98691 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6
• 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