2-(1-methyl-1H-pyrrol-2-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-N-propylacetamide

• ChemBase编号: 686254
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: C(=O)(c1n(ccc1)C)C(=O)N(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(C(=O)C(=O)c1cccn1C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H22N2O2S/c1-4-11-20(13-14-7-9-15(23-3)10-8-14)18(22)17(21)16-6-5-12-19(16)2/h5-10,12H,4,11,13H2,1-3H3
• InChIKey: JTAGQCVRSTYBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-2-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-N-propylacetamide
• IUPAC传统名: 2-(1-methylpyrrol-2-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-N-propylacetamide
• 别名: 2-(1-methyl-1H-pyrrol-2-yl)-N-[4-(methylthio)benzyl]-2-oxo-N-propylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.586479
• LogD (pH = 7.4): 3.586479
• Log P: 3.586479
• 摩尔折射率: 96.0484 cm^3
• 极化性: 36.581375 Å^3
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.0
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 7