8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}butanoate

• ChemBase编号: 196440
• 分子式: C28H25NO6
• 平均质量: 471.5012
• 单一同位素质量: 471.16818753
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)C(NC(=O)OCc1ccccc1)CC
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H25NO6/c1-3-23(29-28(32)33-17-19-10-6-4-7-11-19)27(31)34-24-15-14-21-22(20-12-8-5-9-13-20)16-25(30)35-26(21)18(24)2/h4-16,23H,3,17H2,1-2H3,(H,29,32)
• InChIKey: LZCSYIOXSMLGCD-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-{[(benzyloxy)carbonyl]amino}butanoate
• IUPAC传统名: 8-methyl-2-oxo-4-phenylchromen-7-yl 2-{[(benzyloxy)carbonyl]amino}butanoate

登记号

• PubChem SID: 164252350
• PubChem CID: 3466265

理论计算性质

• Acid pKa: 12.874907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.6670084
• LogD (pH = 7.4): 5.667007
• Log P: 5.6670084
• 摩尔折射率: 139.3325 cm^3
• 极化性: 50.335434 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds