8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}butanoate

• ChemBase编号: 197768
• 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)C(NC(=O)OCc1ccccc1)CC)ccc(c3)OC
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1C)oc(=O)c1c2ccc(c1)OC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H25NO7/c1-4-22(28-27(31)33-15-17-8-6-5-7-9-17)26(30)34-23-13-12-20-19-11-10-18(32-3)14-21(19)25(29)35-24(20)16(23)2/h5-14,22H,4,15H2,1-3H3,(H,28,31)
• InChIKey: GPDYOIJWNAQGLJ-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 2-{[(benzyloxy)carbonyl]amino}butanoate
• IUPAC传统名: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}butanoate

登记号

• PubChem SID: 164253678
• PubChem CID: 4420182

理论计算性质

• Acid pKa: 12.88335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.2181063
• LogD (pH = 7.4): 5.218105
• Log P: 5.2181063
• 摩尔折射率: 127.6335 cm^3
• 极化性: 50.67511 Å^3
• 极化表面积: 100.16 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