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

• ChemBase编号: 727403
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: s1c(NC(=O)N(Cc2nc(on2)CC)C)nnc1c1ccc(cc1)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)Nc1nnc(s1)c1ccc(cc1)C)C
• InChI: InChI=1S/C16H18N6O2S/c1-4-13-17-12(21-24-13)9-22(3)16(23)18-15-20-19-14(25-15)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3,(H,18,20,23)
• InChIKey: TXLNRTIOTJKRRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.270077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.145586
• LogD (pH = 7.4): 3.1450284
• Log P: 3.1455934
• 摩尔折射率: 108.1454 cm^3
• 极化性: 35.529663 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.72
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5