4,8-dimethyl-2-oxo-2H-chromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase编号: 198234
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)CCCCCNC(=O)OCc1ccccc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCCCCC(=O)Oc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C25H27NO6/c1-17-15-23(28)32-24-18(2)21(13-12-20(17)24)31-22(27)11-7-4-8-14-26-25(29)30-16-19-9-5-3-6-10-19/h3,5-6,9-10,12-13,15H,4,7-8,11,14,16H2,1-2H3,(H,26,29)
• InChIKey: ASGRJLVJPJQWCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,8-dimethyl-2-oxo-2H-chromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC传统名: 4,8-dimethyl-2-oxochromen-7-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

登记号

• PubChem SID: 164254144
• PubChem CID: 1752745

理论计算性质

• Acid pKa: 15.179204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.856729
• LogD (pH = 7.4): 4.856729
• Log P: 4.856729
• 摩尔折射率: 119.7003 cm^3
• 极化性: 46.28531 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 11
• 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