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

• ChemBase编号: 548024
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: s1c(nnc1NC(=O)NC(c1nc2c([nH]1)cccc2)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1nc2c([nH]1)cccc2)C)Nc1nnc(s1)c1ccccc1C
• InChI: InChI=1S/C19H18N6OS/c1-11-7-3-4-8-13(11)17-24-25-19(27-17)23-18(26)20-12(2)16-21-14-9-5-6-10-15(14)22-16/h3-10,12H,1-2H3,(H,21,22)(H2,20,23,25,26)
• InChIKey: SPXAQEZNNBXING-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.268187
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.641854
• LogD (pH = 7.4): 3.7491007
• Log P: 3.7512364
• 摩尔折射率: 116.7857 cm^3
• 极化性: 41.059418 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.49
• LOG S: -4.94
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4