1-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea

• ChemBase编号: 500013
• 分子式: C14H16N6O2S
• 平均质量: 332.38084
• 单一同位素质量: 332.10554478
• SMILES: c1(sc(nn1)C)NC(=O)NCCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C14H16N6O2S/c1-8-19-20-14(23-8)18-13(21)15-6-5-12-16-10-4-3-9(22-2)7-11(10)17-12/h3-4,7H,5-6H2,1-2H3,(H,16,17)(H2,15,18,20,21)
• InChIKey: UBVAEWQPWMSCFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
• IUPAC传统名: 1-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
• 别名: N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N'-(5-methyl-1,3,4-thiadiazol-2-yl)urea

理论计算性质

JChem

• Acid pKa: 10.334802
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.48557088
• LogD (pH = 7.4): 0.83881456
• Log P: 0.8466868
• 摩尔折射率: 87.7523 cm^3
• 极化性: 33.341583 Å^3
• 极化表面积: 104.82 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: 3
• Log P: 2.01
• LOG S: -3.33
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 5