1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 557377
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: C1(C(=O)NCCCSCc2cc(ccc2)C)CN(C(=O)C1)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C)NCCCSCc1cccc(c1)C
• InChI: InChI=1S/C17H24N2O2S/c1-13-5-3-6-14(9-13)12-22-8-4-7-18-17(21)15-10-16(20)19(2)11-15/h3,5-6,9,15H,4,7-8,10-12H2,1-2H3,(H,18,21)
• InChIKey: KVDLMADGMYLCLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-methyl-N-{3-[(3-methylbenzyl)thio]propyl}-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.87273
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.581805
• LogD (pH = 7.4): 1.5818051
• Log P: 1.5818051
• 摩尔折射率: 91.4997 cm^3
• 极化性: 35.25617 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 1.25
• LOG S: -2.6
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7