3-(4-chlorophenoxy)-2-methyl-4-oxo-4H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase编号: 180716
• 分子式: C29H26ClNO7
• 平均质量: 535.97224
• 单一同位素质量: 535.13977986
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C(NC(=O)OCc1ccccc1)C(C)C)cc2)Oc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC(C(=O)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)Cl)C)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C29H26ClNO7/c1-17(2)25(31-29(34)35-16-19-7-5-4-6-8-19)28(33)38-22-13-14-23-24(15-22)36-18(3)27(26(23)32)37-21-11-9-20(30)10-12-21/h4-15,17,25H,16H2,1-3H3,(H,31,34)
• InChIKey: QNVMCWCMGQHKIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenoxy)-2-methyl-4-oxo-4H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC传统名: 3-(4-chlorophenoxy)-2-methyl-4-oxochromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

登记号

• PubChem SID: 164236626
• PubChem CID: 3712077

理论计算性质

• Acid pKa: 12.780558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.3346276
• LogD (pH = 7.4): 6.3346257
• Log P: 6.3346276
• 摩尔折射率: 141.8009 cm^3
• 极化性: 54.73986 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

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