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

• ChemBase编号: 197314
• 分子式: C28H27NO7
• 平均质量: 489.51648
• 单一同位素质量: 489.17875221
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)C(NC(=O)OCc1ccccc1)CCC)ccc(c3)OC
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1C)oc(=O)c1c2ccc(c1)OC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H27NO7/c1-4-8-23(29-28(32)34-16-18-9-6-5-7-10-18)27(31)35-24-14-13-21-20-12-11-19(33-3)15-22(20)26(30)36-25(21)17(24)2/h5-7,9-15,23H,4,8,16H2,1-3H3,(H,29,32)
• InChIKey: UMVZGBBLXIXTBT-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}pentanoate
• IUPAC传统名: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

登记号

• PubChem SID: 164253224
• PubChem CID: 4315510

理论计算性质

• Acid pKa: 12.932301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.662675
• LogD (pH = 7.4): 5.662674
• Log P: 5.662675
• 摩尔折射率: 132.2345 cm^3
• 极化性: 52.515045 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds