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

• ChemBase编号: 206976
• 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)NC(C(=O)O)c1ccccc1)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C27H27NO6/c1-14-17-11-19-20(27(3,4)5)13-33-23(19)15(2)24(17)34-26(32)18(14)12-21(29)28-22(25(30)31)16-9-7-6-8-10-16/h6-11,13,22H,12H2,1-5H3,(H,28,29)(H,30,31)
• InChIKey: CPYCSSRFUGYRJC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262886
• PubChem CID: 3274630

理论计算性质

• Acid pKa: 3.382452
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.547033
• LogD (pH = 7.4): 1.2440912
• Log P: 4.6513786
• 摩尔折射率: 126.1637 cm^3
• 极化性: 49.643772 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