methyl (2S)-4-(methylsulfanyl)-2-({[3-(2-oxo-2H-chromen-3-yl)phenyl]carbamoyl}amino)butanoate

• ChemBase编号: 212236
• 分子式: C22H22N2O5S
• 平均质量: 426.48548
• 单一同位素质量: 426.12494281
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(NC(=O)N[C@H](C(=O)OC)CCSC)ccc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)Nc1cccc(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C22H22N2O5S/c1-28-21(26)18(10-11-30-2)24-22(27)23-16-8-5-7-14(12-16)17-13-15-6-3-4-9-19(15)29-20(17)25/h3-9,12-13,18H,10-11H2,1-2H3,(H2,23,24,27)/t18-/m0/s1
• InChIKey: PBOITYMDSFAHQS-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-4-(methylsulfanyl)-2-({[3-(2-oxo-2H-chromen-3-yl)phenyl]carbamoyl}amino)butanoate
• IUPAC传统名: methyl (2S)-4-(methylsulfanyl)-2-({[3-(2-oxochromen-3-yl)phenyl]carbamoyl}amino)butanoate

登记号

• PubChem SID: 164268146
• PubChem CID: 16404334

理论计算性质

• LogD (pH = 5.5): 3.4233582
• LogD (pH = 7.4): 3.4233577
• Log P: 3.4233582
• 摩尔折射率: 116.8734 cm^3
• 极化性: 44.421497 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.296321
• 质子受体: 3
• 质子供体: 2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds