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

• ChemBase编号: 198108
• 分子式: C24H27NO7
• 平均质量: 441.47368
• 单一同位素质量: 441.17875221
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)C(NC(=O)OC(C)(C)C)CC)ccc(c3)OC
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1C)oc(=O)c1c2ccc(c1)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H27NO7/c1-7-18(25-23(28)32-24(3,4)5)22(27)30-19-11-10-16-15-9-8-14(29-6)12-17(15)21(26)31-20(16)13(19)2/h8-12,18H,7H2,1-6H3,(H,25,28)
• InChIKey: CZCAOHXIBNDALU-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-{[(tert-butoxy)carbonyl]amino}butanoate
• IUPAC传统名: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 2-[(tert-butoxycarbonyl)amino]butanoate

登记号

• PubChem SID: 164254018
• PubChem CID: 3736227

理论计算性质

• Acid pKa: 12.908861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5475926
• LogD (pH = 7.4): 4.5475917
• Log P: 4.5475926
• 摩尔折射率: 116.8265 cm^3
• 极化性: 46.620533 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 8
• 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