2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase编号: 184086
• 分子式: C26H29NO7S
• 平均质量: 499.57596
• 单一同位素质量: 499.16647327
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)CCSC)cc2)Oc1ccccc1
• Canonical SMILES: CSCC[C@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H29NO7S/c1-16-23(32-17-9-7-6-8-10-17)22(28)19-12-11-18(15-21(19)31-16)33-24(29)20(13-14-35-5)27-25(30)34-26(2,3)4/h6-12,15,20H,13-14H2,1-5H3,(H,27,30)/t20-/m1/s1
• InChIKey: WNKTXHYBRVZQSC-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC传统名: 2-methyl-4-oxo-3-phenoxychromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164239996
• PubChem CID: 1778823

理论计算性质

• Acid pKa: 12.811065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.8240027
• LogD (pH = 7.4): 4.824001
• Log P: 4.8240027
• 摩尔折射率: 134.2822 cm^3
• 极化性: 51.868626 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds