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

• ChemBase编号: 195512
• 分子式: C26H29NO7
• 平均质量: 467.51096
• 单一同位素质量: 467.19440227
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)C(NC(=O)OC(C)(C)C)CC
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccc(cc1)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H29NO7/c1-7-20(27-25(30)34-26(3,4)5)24(29)32-21-13-12-18-19(14-22(28)33-23(18)15(21)2)16-8-10-17(31-6)11-9-16/h8-14,20H,7H2,1-6H3,(H,27,30)
• InChIKey: RAKFYVLGCGPXQA-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}butanoate
• IUPAC传统名: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]butanoate

登记号

• PubChem SID: 164251422
• PubChem CID: 5100161

理论计算性质

• Acid pKa: 12.891976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8388233
• LogD (pH = 7.4): 4.8388224
• Log P: 4.8388233
• 摩尔折射率: 134.9887 cm^3
• 极化性: 48.81213 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds