4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-acetamido-4-(methylsulfanyl)butanoate

• ChemBase编号: 181111
• 分子式: C19H21NO5S
• 平均质量: 375.43874
• 单一同位素质量: 375.11404378
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)C(NC(=O)C)CCSC)cc3)CCC2
• Canonical SMILES: CSCCC(C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1)NC(=O)C
• InChI: InChI=1S/C19H21NO5S/c1-11(21)20-16(8-9-26-2)19(23)24-12-6-7-14-13-4-3-5-15(13)18(22)25-17(14)10-12/h6-7,10,16H,3-5,8-9H2,1-2H3,(H,20,21)
• InChIKey: NGLFVZIYVUHVKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-acetamido-4-(methylsulfanyl)butanoate
• IUPAC传统名: 4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-acetamido-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164237021
• PubChem CID: 5158669

理论计算性质

• Acid pKa: 11.850329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1813176
• LogD (pH = 7.4): 2.1813042
• Log P: 2.1813178
• 摩尔折射率: 98.505 cm^3
• 极化性: 38.432724 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 7
• 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