1-methyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}urea

• ChemBase编号: 572523
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(sc(nn1)Cc1cc(ccc1)C)NC(=O)N(CCc1nc(on1)C)C
• Canonical SMILES: Cc1cccc(c1)Cc1nnc(s1)NC(=O)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C17H20N6O2S/c1-11-5-4-6-13(9-11)10-15-20-21-16(26-15)19-17(24)23(3)8-7-14-18-12(2)25-22-14/h4-6,9H,7-8,10H2,1-3H3,(H,19,21,24)
• InChIKey: LGMPNYWEZQUDFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.291231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6501741
• LogD (pH = 7.4): 2.6496432
• Log P: 2.6501815
• 摩尔折射率: 102.2789 cm^3
• 极化性: 36.629097 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.56
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6