8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase编号: 196782
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H23NO6/c1-14-18(28-20(26)13-24-22(27)30-23(2,3)4)11-10-16-17(12-19(25)29-21(14)16)15-8-6-5-7-9-15/h5-12H,13H2,1-4H3,(H,24,27)
• InChIKey: ULZZDQKGCSOCMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC传统名: 8-methyl-2-oxo-4-phenylchromen-7-yl 2-[(tert-butoxycarbonyl)amino]acetate

登记号

• PubChem SID: 164252692
• PubChem CID: 1749594

理论计算性质

• Acid pKa: 12.87973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.905208
• LogD (pH = 7.4): 3.905207
• Log P: 3.905208
• 摩尔折射率: 119.5076 cm^3
• 极化性: 42.605972 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 7
• 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