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

• ChemBase编号: 196413
• 分子式: C29H27NO6
• 平均质量: 485.52778
• 单一同位素质量: 485.18383759
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C29H27NO6/c1-18(2)26(30-29(33)34-17-20-10-6-4-7-11-20)28(32)35-24-15-14-22-23(21-12-8-5-9-13-21)16-25(31)36-27(22)19(24)3/h4-16,18,26H,17H2,1-3H3,(H,30,33)/t26-/m0/s1
• InChIKey: ZEPHNJVZDCJDLZ-SANMLTNESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252323
• PubChem CID: 1800813

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.031981
• LogD (pH = 7.4): 6.03198
• Log P: 6.031981
• 摩尔折射率: 143.8041 cm^3
• 极化性: 52.175507 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 12.906852

分子性质

产品相关信息

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