3-(4-iodophenoxy)-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase编号: 192723
• 分子式: C29H26INO7
• 平均质量: 627.42371
• 单一同位素质量: 627.07540018
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)cc2)Oc1ccc(I)cc1
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)I)Cc1ccccc1
• InChI: InChI=1S/C29H26INO7/c1-29(2,3)38-28(34)31-23(15-18-7-5-4-6-8-18)27(33)37-21-13-14-22-24(16-21)35-17-25(26(22)32)36-20-11-9-19(30)10-12-20/h4-14,16-17,23H,15H2,1-3H3,(H,31,34)
• InChIKey: CXYXXBPOCYBRFQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248633
• PubChem CID: 4670962

理论计算性质

• Acid pKa: 12.788758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.5557723
• LogD (pH = 7.4): 6.555771
• Log P: 6.5557723
• 摩尔折射率: 149.3559 cm^3
• 极化性: 57.953976 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: Rare Derivatives of Natural Compounds