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

• ChemBase编号: 600970
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)Nc1nnc(s1)Cc1ccccc1C)Cc1ccco1
• InChI: InChI=1S/C17H18N4O2S/c1-12-6-3-4-7-13(12)10-15-19-20-16(24-15)18-17(22)21(2)11-14-8-5-9-23-14/h3-9H,10-11H2,1-2H3,(H,18,20,22)
• InChIKey: AWHFKXLLSGMHGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.278743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.039597
• LogD (pH = 7.4): 3.0390594
• Log P: 3.0396047
• 摩尔折射率: 95.4029 cm^3
• 极化性: 34.723793 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: 2.95
• LOG S: -4.21
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5