N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 777523
• 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(CCCSc2ccc(cc2)C)C)C1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)C1CC(=O)N(C1)C(C)C)C
• InChI: InChI=1S/C19H28N2O2S/c1-14(2)21-13-16(12-18(21)22)19(23)20(4)10-5-11-24-17-8-6-15(3)7-9-17/h6-9,14,16H,5,10-13H2,1-4H3
• InChIKey: JCLNAXRIXPBTRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-isopropyl-N-methyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-isopropyl-N-methyl-N-{3-[(4-methylphenyl)thio]propyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3360522
• LogD (pH = 7.4): 2.3360524
• Log P: 2.3360524
• 摩尔折射率: 100.8272 cm^3
• 极化性: 38.921265 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: 2.64
• LOG S: -4.0
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7