N-{[4-(methylsulfanyl)phenyl]methyl}-5-oxo-1-(propan-2-yl)-N-propylpyrrolidine-3-carboxamide

• ChemBase编号: 349136
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: N1(C(=O)CC(C(=O)N(Cc2ccc(SC)cc2)CCC)C1)C(C)C
• Canonical SMILES: CCCN(C(=O)C1CC(=O)N(C1)C(C)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H28N2O2S/c1-5-10-20(12-15-6-8-17(24-4)9-7-15)19(23)16-11-18(22)21(13-16)14(2)3/h6-9,14,16H,5,10-13H2,1-4H3
• InChIKey: BWOJMNNBUSLLDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(methylsulfanyl)phenyl]methyl}-5-oxo-1-(propan-2-yl)-N-propylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-5-oxo-N-propylpyrrolidine-3-carboxamide
• 别名: 1-isopropyl-N-[4-(methylthio)benzyl]-5-oxo-N-propyl-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6685317
• LogD (pH = 7.4): 2.668532
• Log P: 2.668532
• 摩尔折射率: 100.6676 cm^3
• 极化性: 38.994232 Å^3
• 极化表面积: 40.62 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: 2.68
• LOG S: -4.03
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7