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

• ChemBase编号: 196999
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)C(NC(=O)OCc1ccccc1)CC
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-4-18(24-23(27)28-13-16-8-6-5-7-9-16)22(26)29-19-11-10-17-14(2)12-20(25)30-21(17)15(19)3/h5-12,18H,4,13H2,1-3H3,(H,24,27)
• InChIKey: BUZRORRARWNAQA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252909
• PubChem CID: 3795832

理论计算性质

• Acid pKa: 13.008836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.533204
• LogD (pH = 7.4): 4.533203
• Log P: 4.533204
• 摩尔折射率: 110.0618 cm^3
• 极化性: 42.610737 Å^3
• 极化表面积: 90.93 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