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

• ChemBase编号: 688262
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)C(=O)N1CCOCC1
• Canonical SMILES: O=C(C(=O)Nc1nnc(s1)Cc1ccccc1C)N1CCOCC1
• InChI: InChI=1S/C16H18N4O3S/c1-11-4-2-3-5-12(11)10-13-18-19-16(24-13)17-14(21)15(22)20-6-8-23-9-7-20/h2-5H,6-10H2,1H3,(H,17,19,21)
• InChIKey: VRSYDBCUXJIHNK-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-(morpholin-4-yl)-2-oxoacetamide
• IUPAC传统名: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2-(morpholin-4-yl)-2-oxoacetamide
• 别名: N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]-2-morpholin-4-yl-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 9.686068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5225539
• LogD (pH = 7.4): 1.5204515
• Log P: 1.5225815
• 摩尔折射率: 92.4143 cm^3
• 极化性: 33.88403 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.17
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4