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

• ChemBase编号: 428898
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)CCNC(=O)C
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1C)CCNC(=O)C
• InChI: InChI=1S/C15H18N4O2S/c1-10-5-3-4-6-12(10)9-14-18-19-15(22-14)17-13(21)7-8-16-11(2)20/h3-6H,7-9H2,1-2H3,(H,16,20)(H,17,19,21)
• InChIKey: RJVPCNAPFIUZDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.419469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.272802
• LogD (pH = 7.4): 1.2724134
• Log P: 1.2728077
• 摩尔折射率: 87.4322 cm^3
• 极化性: 32.035046 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.69
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6