5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate

• ChemBase编号: 184912
• 分子式: C25H19NO7
• 平均质量: 445.42086
• 单一同位素质量: 445.11615195
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)CNC(=O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCC(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C25H19NO7/c27-19-11-18(32-23(29)14-26-25(30)31-15-16-7-3-1-4-8-16)12-22-24(19)20(28)13-21(33-22)17-9-5-2-6-10-17/h1-13,27H,14-15H2,(H,26,30)
• InChIKey: WMBBCGGGMLADNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC传统名: 5-hydroxy-4-oxo-2-phenylchromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate

登记号

• PubChem SID: 164240822
• PubChem CID: 5449792

理论计算性质

• Acid pKa: 8.119577
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.158529
• LogD (pH = 7.4): 4.08443
• Log P: 4.1595616
• 摩尔折射率: 119.1242 cm^3
• 极化性: 45.503803 Å^3
• 极化表面积: 111.16 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: Rare Derivatives of Natural Compounds