3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase编号: 198180
• 分子式: C31H31NO6
• 平均质量: 513.58094
• 单一同位素质量: 513.21513772
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C31H31NO6/c1-19(2)27(32-31(35)36-18-23-13-9-6-10-14-23)30(34)37-26-16-15-24-20(3)25(17-22-11-7-5-8-12-22)29(33)38-28(24)21(26)4/h5-16,19,27H,17-18H2,1-4H3,(H,32,35)/t27-/m0/s1
• InChIKey: PMZARCFIAXGYEC-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC传统名: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

登记号

• PubChem SID: 164254090
• PubChem CID: 1752622

理论计算性质

• Acid pKa: 12.979249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.8721004
• LogD (pH = 7.4): 6.8720994
• Log P: 6.8721004
• 摩尔折射率: 143.5865 cm^3
• 极化性: 55.864754 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