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

• ChemBase编号: 556106
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(sc(nn1)Cc1ccc(cc1)C)NC(=O)N(Cc1cocc1)C
• Canonical SMILES: Cc1ccc(cc1)Cc1nnc(s1)NC(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C17H18N4O2S/c1-12-3-5-13(6-4-12)9-15-19-20-16(24-15)18-17(22)21(2)10-14-7-8-23-11-14/h3-8,11H,9-10H2,1-2H3,(H,18,20,22)
• InChIKey: XCDOPAIOWWRPFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.282619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.119596
• LogD (pH = 7.4): 3.1190631
• Log P: 3.1196034
• 摩尔折射率: 95.5254 cm^3
• 极化性: 34.72271 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.25
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5