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

• ChemBase编号: 746731
• 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(Cc1nc(no1)CC)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)Nc1nnc(s1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C17H20N6O2S/c1-4-13-18-14(25-22-13)10-23(3)17(24)19-16-21-20-15(26-16)9-12-7-5-6-11(2)8-12/h5-8H,4,9-10H2,1-3H3,(H,19,21,24)
• InChIKey: JTVCOZWVCWGWKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.275771
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1083634
• LogD (pH = 7.4): 3.1078134
• Log P: 3.108371
• 摩尔折射率: 102.2064 cm^3
• 极化性: 36.627636 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: 2.2
• LOG S: -3.79
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6