2-oxo-4-propyl-2H-chromen-7-yl 4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase编号: 202112
• 分子式: C25H33NO6
• 平均质量: 443.53262
• 单一同位素质量: 443.23078778
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(=O)C1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H33NO6/c1-5-6-18-13-22(27)31-21-14-19(11-12-20(18)21)30-23(28)17-9-7-16(8-10-17)15-26-24(29)32-25(2,3)4/h11-14,16-17H,5-10,15H2,1-4H3,(H,26,29)/t16-,17?
• InChIKey: GSMAEPNSZALJRE-XPIKVJKASA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-4-propyl-2H-chromen-7-yl 4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC传统名: 2-oxo-4-propylchromen-7-yl 4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

登记号

• PubChem SID: 164258022
• PubChem CID: 1763178

理论计算性质

• Acid pKa: 15.127193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0061646
• LogD (pH = 7.4): 5.0061646
• Log P: 5.0061646
• 摩尔折射率: 120.298 cm^3
• 极化性: 47.098736 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds