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

• ChemBase编号: 710381
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(sc(nn1)COc1ccc(cc1)C)NC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(Nc1nnc(s1)COc1ccc(cc1)C)NCCc1nc[nH]c1
• InChI: InChI=1S/C16H18N6O2S/c1-11-2-4-13(5-3-11)24-9-14-21-22-16(25-14)20-15(23)18-7-6-12-8-17-10-19-12/h2-5,8,10H,6-7,9H2,1H3,(H,17,19)(H2,18,20,22,23)
• InChIKey: HQNDAOPHFAFHRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.234272
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.84915924
• LogD (pH = 7.4): 1.5856318
• Log P: 1.6382602
• 摩尔折射率: 96.4875 cm^3
• 极化性: 35.47161 Å^3
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.8
• LOG S: -3.35
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 7