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

• ChemBase编号: 596709
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)N(Cc2nnc(o2)CC)CC)ccc1
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)c1nnc(s1)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C17H20N6O2S/c1-4-14-20-21-15(25-14)10-23(5-2)17(24)18-13-8-6-7-12(9-13)16-22-19-11(3)26-16/h6-9H,4-5,10H2,1-3H3,(H,18,24)
• InChIKey: QKEPZXAJHBBICK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.086715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2071252
• LogD (pH = 7.4): 1.2071308
• Log P: 1.2071316
• 摩尔折射率: 112.946 cm^3
• 极化性: 37.341846 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: 2.41
• LOG S: -3.97
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6