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

• ChemBase编号: 671368
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: C1(C(=O)NCCCSCc2cc(ccc2)C)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCCSCc1cccc(c1)C
• InChI: InChI=1S/C18H26N2O2S/c1-3-20-12-16(11-17(20)21)18(22)19-8-5-9-23-13-15-7-4-6-14(2)10-15/h4,6-7,10,16H,3,5,8-9,11-13H2,1-2H3,(H,19,22)
• InChIKey: ROTGSDUFYDWPPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.910764
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9386129
• LogD (pH = 7.4): 1.938613
• Log P: 1.938613
• 摩尔折射率: 96.2483 cm^3
• 极化性: 37.09732 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.16
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8