3-benzyl-6-chloro-4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase编号: 196249
• 分子式: C30H28ClNO6
• 平均质量: 533.99942
• 单一同位素质量: 533.1605153
• SMILES: c1(c(c2c(oc1=O)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)c(c2)Cl)C)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)Cc1ccccc1)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C30H28ClNO6/c1-18(2)27(32-30(35)36-17-21-12-8-5-9-13-21)29(34)38-26-16-25-22(15-24(26)31)19(3)23(28(33)37-25)14-20-10-6-4-7-11-20/h4-13,15-16,18,27H,14,17H2,1-3H3,(H,32,35)/t27-/m0/s1
• InChIKey: JOBPCVYDRHPLGN-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-6-chloro-4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC传统名: 3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

登记号

• PubChem SID: 164252159
• PubChem CID: 1800408

理论计算性质

• Acid pKa: 12.301783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.9627233
• LogD (pH = 7.4): 6.9627185
• Log P: 6.9627233
• 摩尔折射率: 143.3501 cm^3
• 极化性: 55.9972 Å^3
• 极化表面积: 90.93 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-isomer
• 分类: Derivatives & analogs of Natural Compounds