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

• ChemBase编号: 197651
• 分子式: C27H31NO7
• 平均质量: 481.53754
• 单一同位素质量: 481.21005234
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)C(NC(=O)OC(C)(C)C)CCC
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccc(cc1)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H31NO7/c1-7-8-21(28-26(31)35-27(3,4)5)25(30)33-22-14-13-19-20(15-23(29)34-24(19)16(22)2)17-9-11-18(32-6)12-10-17/h9-15,21H,7-8H2,1-6H3,(H,28,31)
• InChIKey: GIARPTIUGIJZTK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253561
• PubChem CID: 3834606

理论计算性质

• Acid pKa: 12.945383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.283392
• LogD (pH = 7.4): 5.283391
• Log P: 5.283392
• 摩尔折射率: 139.5897 cm^3
• 极化性: 50.648647 Å^3
• 极化表面积: 100.16 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