4-butyl-6-chloro-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase编号: 205080
• 分子式: C26H34ClNO6
• 平均质量: 492.00426
• 单一同位素质量: 491.20746549
• SMILES: c12c(c(cc(=O)o1)CCCC)cc(c(c2)OC(=O)[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H34ClNO6/c1-5-6-7-18-12-23(29)32-21-14-22(20(27)13-19(18)21)33-24(30)17-10-8-16(9-11-17)15-28-25(31)34-26(2,3)4/h12-14,16-17H,5-11,15H2,1-4H3,(H,28,31)/t16-,17-
• InChIKey: YLZWHYPNGMBLPI-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: 4-butyl-6-chloro-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC传统名: 4-butyl-6-chloro-2-oxochromen-7-yl (1r,4r)-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

登记号

• PubChem SID: 164260990
• PubChem CID: 3794204

理论计算性质

• Acid pKa: 14.658607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.054778
• LogD (pH = 7.4): 6.054778
• Log P: 6.054778
• 摩尔折射率: 129.7038 cm^3
• 极化性: 50.853714 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 10
• 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