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

• ChemBase编号: 355264
• 分子式: C10H9F3N4O2S
• 平均质量: 306.2642696
• 单一同位素质量: 306.03983121
• SMILES: c1(sc(NC(=O)N(Cc2cocc2)C)nn1)C(F)(F)F
• Canonical SMILES: O=C(N(Cc1cocc1)C)Nc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C10H9F3N4O2S/c1-17(4-6-2-3-19-5-6)9(18)14-8-16-15-7(20-8)10(11,12)13/h2-3,5H,4H2,1H3,(H,14,16,18)
• InChIKey: WOYCXWLAOLMTIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.1689625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.904162
• LogD (pH = 7.4): 1.9034691
• Log P: 1.9041709
• 摩尔折射率: 66.7725 cm^3
• 极化性: 23.207172 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: 1.32
• LOG S: -2.56
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3