4-methyl-2-oxo-3-propyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate

• ChemBase编号: 181245
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)CNC(=O)OCc1ccccc1)cc2)C)CCC
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)ccc(c2)OC(=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-3-7-19-15(2)18-11-10-17(12-20(18)30-22(19)26)29-21(25)13-24-23(27)28-14-16-8-5-4-6-9-16/h4-6,8-12H,3,7,13-14H2,1-2H3,(H,24,27)
• InChIKey: KIDKFTSCMWGPAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-3-propyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC传统名: 4-methyl-2-oxo-3-propylchromen-7-yl 2-{[(benzyloxy)carbonyl]amino}acetate

登记号

• PubChem SID: 164237155
• PubChem CID: 982035

理论计算性质

• Acid pKa: 12.846509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.213184
• LogD (pH = 7.4): 4.2131824
• Log P: 4.213184
• 摩尔折射率: 109.5618 cm^3
• 极化性: 42.68371 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 9
• 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