8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 4-{[(benzyloxy)carbonyl]amino}butanoate

• ChemBase编号: 197367
• 分子式: C27H25NO7
• 平均质量: 475.4899
• 单一同位素质量: 475.16310215
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)CCCNC(=O)OCc1ccccc1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H25NO7/c1-17-23(13-12-21-20-11-10-19(32-2)15-22(20)26(30)35-25(17)21)34-24(29)9-6-14-28-27(31)33-16-18-7-4-3-5-8-18/h3-5,7-8,10-13,15H,6,9,14,16H2,1-2H3,(H,28,31)
• InChIKey: UHQXNBAYNZXQLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 4-{[(benzyloxy)carbonyl]amino}butanoate
• IUPAC传统名: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 4-{[(benzyloxy)carbonyl]amino}butanoate

登记号

• PubChem SID: 164253277
• PubChem CID: 1750968

理论计算性质

• Acid pKa: 15.277714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6524935
• LogD (pH = 7.4): 4.6524935
• Log P: 4.6524935
• 摩尔折射率: 128.07 cm^3
• 极化性: 50.675236 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 10
• 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