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

• ChemBase编号: 500881
• 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)N(Cc1occc1)C
• Canonical SMILES: Cc1cccc(c1)Cc1nnc(s1)NC(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C17H18N4O2S/c1-12-5-3-6-13(9-12)10-15-19-20-16(24-15)18-17(22)21(2)11-14-7-4-8-23-14/h3-9H,10-11H2,1-2H3,(H,18,20,22)
• InChIKey: GJTHAVDBUDXIGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.278931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.039597
• LogD (pH = 7.4): 3.0390596
• Log P: 3.0396047
• 摩尔折射率: 95.4029 cm^3
• 极化性: 34.72373 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