3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-1-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}urea

• ChemBase编号: 624685
• 分子式: C18H16N6O2S
• 平均质量: 380.42364
• 单一同位素质量: 380.10554478
• SMILES: s1c(nnc1NC(=O)NCc1ccc(n2c(ncc2)C)cc1)c1occc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccco1)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C18H16N6O2S/c1-12-19-8-9-24(12)14-6-4-13(5-7-14)11-20-17(25)21-18-23-22-16(27-18)15-3-2-10-26-15/h2-10H,11H2,1H3,(H2,20,21,23,25)
• InChIKey: NNXVIEFBAIBIAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-1-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}urea
• IUPAC传统名: 3-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-1-{[4-(2-methylimidazol-1-yl)phenyl]methyl}urea
• 别名: N-[5-(2-furyl)-1,3,4-thiadiazol-2-yl]-N'-[4-(2-methyl-1H-imidazol-1-yl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 10.252023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3039075
• LogD (pH = 7.4): 2.1213043
• Log P: 2.256102
• 摩尔折射率: 123.7931 cm^3
• 极化性: 38.899796 Å^3
• 极化表面积: 97.87 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: 3.18
• LOG S: -4.69
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5