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

• ChemBase编号: 195975
• 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(OC(=O)C(NC(=O)OCc1ccccc1)CCC)cc2)c1ccccc1
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H25NO6/c1-2-9-24(29-28(32)33-18-19-10-5-3-6-11-19)27(31)34-21-14-15-22-23(20-12-7-4-8-13-20)17-26(30)35-25(22)16-21/h3-8,10-17,24H,2,9,18H2,1H3,(H,29,32)
• InChIKey: ZEXHPBJXTIOTFV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251885
• PubChem CID: 3758201

理论计算性质

• Acid pKa: 12.844698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.5981555
• LogD (pH = 7.4): 5.598154
• Log P: 5.5981555
• 摩尔折射率: 138.8923 cm^3
• 极化性: 50.409702 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 10
• 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