4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

• ChemBase编号: 196734
• 分子式: C28H25NO6
• 平均质量: 471.5012
• 单一同位素质量: 471.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)C(c1ccccc1)NC(=O)OCc1ccccc1)cc(c2)C
• InChI: InChI=1S/C28H25NO6/c1-3-20-16-24(30)34-22-14-18(2)15-23(25(20)22)35-27(31)26(21-12-8-5-9-13-21)29-28(32)33-17-19-10-6-4-7-11-19/h4-16,26H,3,17H2,1-2H3,(H,29,32)
• InChIKey: QTWWFUMYAUEWAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate
• IUPAC传统名: 4-ethyl-7-methyl-2-oxochromen-5-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

登记号

• PubChem SID: 164252644
• PubChem CID: 3788497

理论计算性质

• Acid pKa: 12.889243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.8229156
• LogD (pH = 7.4): 5.8229146
• Log P: 5.8229156
• 摩尔折射率: 130.0028 cm^3
• 极化性: 50.34008 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