methyl 3-(3-hydroxy-6-{[(2-methoxyphenyl)sulfanyl]methyl}-4-oxo-4H-pyran-2-yl)-3-(pyridin-3-yl)propanoate

• ChemBase编号: 227379
• 分子式: C22H21NO6S
• 平均质量: 427.47024
• 单一同位素质量: 427.1089584
• SMILES: c1(c(c(=O)cc(o1)CSc1c(OC)cccc1)O)C(CC(=O)OC)c1cnccc1
• Canonical SMILES: COC(=O)CC(c1oc(CSc2ccccc2OC)cc(=O)c1O)c1cccnc1
• InChI: InChI=1S/C22H21NO6S/c1-27-18-7-3-4-8-19(18)30-13-15-10-17(24)21(26)22(29-15)16(11-20(25)28-2)14-6-5-9-23-12-14/h3-10,12,16,26H,11,13H2,1-2H3
• InChIKey: TUIXUCMTNRXEGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-hydroxy-6-{[(2-methoxyphenyl)sulfanyl]methyl}-4-oxo-4H-pyran-2-yl)-3-(pyridin-3-yl)propanoate
• IUPAC传统名: methyl 3-(3-hydroxy-6-{[(2-methoxyphenyl)sulfanyl]methyl}-4-oxopyran-2-yl)-3-(pyridin-3-yl)propanoate

登记号

• PubChem SID: 164283289
• PubChem CID: 71754509

理论计算性质

• Acid pKa: 8.831257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3991532
• LogD (pH = 7.4): 2.4611895
• Log P: 2.4781218
• 摩尔折射率: 116.276 cm^3
• 极化性: 43.971992 Å^3
• 极化表面积: 94.95 Å^2
• 可自由旋转的化学键: 9
• 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