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

• ChemBase编号: 465291
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)CC1OCCNC1
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1C)CC1CNCCO1
• InChI: InChI=1S/C16H20N4O2S/c1-11-4-2-3-5-12(11)8-15-19-20-16(23-15)18-14(21)9-13-10-17-6-7-22-13/h2-5,13,17H,6-10H2,1H3,(H,18,20,21)
• InChIKey: SGTZXILLEDZTDG-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-2-yl)acetamide
• IUPAC传统名: N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}-2-(morpholin-2-yl)acetamide
• 别名: N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]-2-morpholin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 10.41152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0387788
• LogD (pH = 7.4): 0.64970535
• Log P: 1.6058904
• 摩尔折射率: 91.5077 cm^3
• 极化性: 34.139942 Å^3
• 极化表面积: 76.14 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: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.06
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5