3,4-dimethyl-2-oxo-2H-chromen-7-yl 4-{[(benzyloxy)carbonyl]amino}butanoate

• ChemBase编号: 195915
• 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)CCCNC(=O)OCc1ccccc1)cc2)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c(c2C)C)CCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-15-16(2)22(26)30-20-13-18(10-11-19(15)20)29-21(25)9-6-12-24-23(27)28-14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,24,27)
• InChIKey: DABZUDVNSKPSDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-2-oxo-2H-chromen-7-yl 4-{[(benzyloxy)carbonyl]amino}butanoate
• IUPAC传统名: 3,4-dimethyl-2-oxochromen-7-yl 4-{[(benzyloxy)carbonyl]amino}butanoate

登记号

• PubChem SID: 164251825
• PubChem CID: 1799639

理论计算性质

• Acid pKa: 14.9873905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8497207
• LogD (pH = 7.4): 3.8497207
• Log P: 3.8497207
• 摩尔折射率: 109.8142 cm^3
• 极化性: 42.683876 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