3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 182272
• 分子式: C32H30N2O8
• 平均质量: 570.5892
• 单一同位素质量: 570.20021593
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(NC(=O)OC(C)(C)C)Cc1c[nH]c3c1cccc3)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H30N2O8/c1-32(2,3)42-31(37)34-26(15-19-17-33-25-8-6-5-7-23(19)25)30(36)41-22-13-14-24-27(16-22)39-18-28(29(24)35)40-21-11-9-20(38-4)10-12-21/h5-14,16-18,26,33H,15H2,1-4H3,(H,34,37)
• InChIKey: IEGAAYHIZNTABA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenoxy)-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: 3-(4-methoxyphenoxy)-4-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164238182
• PubChem CID: 3746931

理论计算性质

• Acid pKa: 12.891526
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.567919
• LogD (pH = 7.4): 5.5679173
• Log P: 5.567919
• 摩尔折射率: 153.5431 cm^3
• 极化性: 60.568134 Å^3
• 极化表面积: 125.18 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: *-L-isomers
• 分类: Rare Derivatives of Natural Compounds