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

• ChemBase编号: 196794
• 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)CCCNC(=O)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C28H25NO6/c1-19-24(15-14-22-23(17-26(31)35-27(19)22)21-11-6-3-7-12-21)34-25(30)13-8-16-29-28(32)33-18-20-9-4-2-5-10-20/h2-7,9-12,14-15,17H,8,13,16,18H2,1H3,(H,29,32)
• InChIKey: GOKSJLSDUOJMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 4-{[(benzyloxy)carbonyl]amino}butanoate
• IUPAC传统名: 8-methyl-2-oxo-4-phenylchromen-7-yl 4-{[(benzyloxy)carbonyl]amino}butanoate

登记号

• PubChem SID: 164252704
• PubChem CID: 1749623

理论计算性质

• Acid pKa: 15.074717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1013956
• LogD (pH = 7.4): 5.1013956
• Log P: 5.1013956
• 摩尔折射率: 139.769 cm^3
• 极化性: 50.335606 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