8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}pentanoate

• ChemBase编号: 196889
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)C(NC(=O)OC(C)(C)C)CCC
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H29NO6/c1-6-10-20(27-25(30)33-26(3,4)5)24(29)31-21-14-13-18-19(17-11-8-7-9-12-17)15-22(28)32-23(18)16(21)2/h7-9,11-15,20H,6,10H2,1-5H3,(H,27,30)
• InChIKey: DDWKTZKGFQOCIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}pentanoate
• IUPAC传统名: 8-methyl-2-oxo-4-phenylchromen-7-yl 2-[(tert-butoxycarbonyl)amino]pentanoate

登记号

• PubChem SID: 164252799
• PubChem CID: 3850772

理论计算性质

• Acid pKa: 12.952779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.4410634
• LogD (pH = 7.4): 5.4410625
• Log P: 5.4410634
• 摩尔折射率: 133.1265 cm^3
• 极化性: 48.118492 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