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

• ChemBase编号: 195323
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C(NC(=O)OCc1ccccc1)CCC)C
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-3-7-19(24-23(27)28-14-16-8-5-4-6-9-16)22(26)29-17-10-11-18-15(2)12-21(25)30-20(18)13-17/h4-6,8-13,19H,3,7,14H2,1-2H3,(H,24,27)
• InChIKey: ILSFVECHGLYEON-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251233
• PubChem CID: 3295752

理论计算性质

• Acid pKa: 12.9766865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4643517
• LogD (pH = 7.4): 4.4643507
• Log P: 4.4643517
• 摩尔折射率: 109.6216 cm^3
• 极化性: 42.683987 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