8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase编号: 196128
• 分子式: C24H25NO6
• 平均质量: 423.4584
• 单一同位素质量: 423.16818753
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)CCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H25NO6/c1-15-19(29-20(26)12-13-25-23(28)31-24(2,3)4)11-10-17-18(14-21(27)30-22(15)17)16-8-6-5-7-9-16/h5-11,14H,12-13H2,1-4H3,(H,25,28)
• InChIKey: CMSZHVWUDKOLOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC传统名: 8-methyl-2-oxo-4-phenylchromen-7-yl 3-[(tert-butoxycarbonyl)amino]propanoate

登记号

• PubChem SID: 164252038
• PubChem CID: 1800131

理论计算性质

• Acid pKa: 14.493998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.142221
• LogD (pH = 7.4): 4.142221
• Log P: 4.142221
• 摩尔折射率: 124.207 cm^3
• 极化性: 44.44294 Å^3
• 极化表面积: 90.93 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: Derivatives & analogs of Natural Compounds