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

• ChemBase编号: 786881
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(sc(nn1)Cc1cc(ccc1)C)NC(=O)NCCc1occc1
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1cccc(c1)C)NCCc1ccco1
• InChI: InChI=1S/C17H18N4O2S/c1-12-4-2-5-13(10-12)11-15-20-21-17(24-15)19-16(22)18-8-7-14-6-3-9-23-14/h2-6,9-10H,7-8,11H2,1H3,(H2,18,19,21,22)
• InChIKey: ORYUWTDUHIPREH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.329624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8758814
• LogD (pH = 7.4): 2.8754034
• Log P: 2.8758883
• 摩尔折射率: 95.3716 cm^3
• 极化性: 34.725254 Å^3
• 极化表面积: 80.05 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: 4
• 质子供体: 2
• Log P: 3.53
• LOG S: -4.71
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6