4-butyl-7-methyl-2-oxo-2H-chromen-5-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

• ChemBase编号: 195330
• 分子式: C28H33NO6
• 平均质量: 479.56472
• 单一同位素质量: 479.23078778
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CCCCCNC(=O)OCc1ccccc1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)CCCCCNC(=O)OCc1ccccc1)cc(c2)C
• InChI: InChI=1S/C28H33NO6/c1-3-4-13-22-18-26(31)35-24-17-20(2)16-23(27(22)24)34-25(30)14-9-6-10-15-29-28(32)33-19-21-11-7-5-8-12-21/h5,7-8,11-12,16-18H,3-4,6,9-10,13-15,19H2,1-2H3,(H,29,32)
• InChIKey: VKGUOTWOOXMEJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-butyl-7-methyl-2-oxo-2H-chromen-5-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate
• IUPAC传统名: 4-butyl-7-methyl-2-oxochromen-5-yl 6-{[(benzyloxy)carbonyl]amino}hexanoate

登记号

• PubChem SID: 164251240
• PubChem CID: 3729511

理论计算性质

• Acid pKa: 15.190871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.190435
• LogD (pH = 7.4): 6.190435
• Log P: 6.190435
• 摩尔折射率: 133.5033 cm^3
• 极化性: 51.801422 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds