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

• ChemBase编号: 632986
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: C1(C(=O)NCCCSCc2cc(ccc2)C)CC(=O)NC1
• Canonical SMILES: O=C1NCC(C1)C(=O)NCCCSCc1cccc(c1)C
• InChI: InChI=1S/C16H22N2O2S/c1-12-4-2-5-13(8-12)11-21-7-3-6-17-16(20)14-9-15(19)18-10-14/h2,4-5,8,14H,3,6-7,9-11H2,1H3,(H,17,20)(H,18,19)
• InChIKey: PRDYRMPBGAMDEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.428283
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.358129
• LogD (pH = 7.4): 1.358129
• Log P: 1.358129
• 摩尔折射率: 86.603 cm^3
• 极化性: 33.415592 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 0.2
• LOG S: -2.92
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7