N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2-(5-oxopyrrolidin-2-yl)acetamide

• ChemBase编号: 393506
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)CC1NC(=O)CC1
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1C)CC1CCC(=O)N1
• InChI: InChI=1S/C16H18N4O2S/c1-10-4-2-3-5-11(10)8-15-19-20-16(23-15)18-14(22)9-12-6-7-13(21)17-12/h2-5,12H,6-9H2,1H3,(H,17,21)(H,18,20,22)
• InChIKey: BZOKNOQICFRTGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2-(5-oxopyrrolidin-2-yl)acetamide
• IUPAC传统名: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2-(5-oxopyrrolidin-2-yl)acetamide
• 别名: N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]-2-(5-oxopyrrolidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.416128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.559572
• LogD (pH = 7.4): 1.5591804
• Log P: 1.5595777
• 摩尔折射率: 89.9977 cm^3
• 极化性: 33.151173 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.72
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5