1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 791740
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: s1c(NC(=O)N(Cc2oc(cc2)C)C)nnc1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nnc(s1)NC(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C17H18N4O2S/c1-11-4-7-13(8-5-11)15-19-20-16(24-15)18-17(22)21(3)10-14-9-6-12(2)23-14/h4-9H,10H2,1-3H3,(H,18,20,22)
• InChIKey: KMWCKAVWQVLJOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.272312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3065243
• LogD (pH = 7.4): 3.3059783
• Log P: 3.3065317
• 摩尔折射率: 106.4916 cm^3
• 极化性: 35.394047 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.71
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4