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

• ChemBase编号: 198270
• 分子式: C25H21NO7
• 平均质量: 447.43674
• 单一同位素质量: 447.13180202
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)CNC(=O)OCc1ccccc1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H21NO7/c1-15-21(32-22(27)13-26-25(29)31-14-16-6-4-3-5-7-16)11-10-19-18-9-8-17(30-2)12-20(18)24(28)33-23(15)19/h3-12H,13-14H2,1-2H3,(H,26,29)
• InChIKey: KBWKGOSLNJPFMZ-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}acetate
• IUPAC传统名: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}acetate

登记号

• PubChem SID: 164254180
• PubChem CID: 1752805

理论计算性质

• Acid pKa: 12.874292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1268196
• LogD (pH = 7.4): 4.126818
• Log P: 4.1268196
• 摩尔折射率: 118.6156 cm^3
• 极化性: 46.99672 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