N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase编号: 339805
• 分子式: C17H20N4O2S2
• 平均质量: 376.4963
• 单一同位素质量: 376.1027679
• SMILES: C1(=O)N(CCC1C(=O)NCCCSc1sc(nn1)C)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C17H20N4O2S2/c1-12-19-20-17(25-12)24-11-5-9-18-15(22)14-8-10-21(16(14)23)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3,(H,18,22)
• InChIKey: WESNXTIMZKHNKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2-oxo-1-phenylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.120702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4219157
• LogD (pH = 7.4): 1.4219173
• Log P: 1.4219182
• 摩尔折射率: 100.9505 cm^3
• 极化性: 38.13047 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.39
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7