1-(furan-3-ylmethyl)-1-methyl-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea

• ChemBase编号: 852144
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c1(sc(nn1)CCCCC)NC(=O)N(Cc1cocc1)C
• Canonical SMILES: CCCCCc1nnc(s1)NC(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C14H20N4O2S/c1-3-4-5-6-12-16-17-13(21-12)15-14(19)18(2)9-11-7-8-20-10-11/h7-8,10H,3-6,9H2,1-2H3,(H,15,17,19)
• InChIKey: KOFZHVVPCVPXKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.298054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8060765
• LogD (pH = 7.4): 2.8055625
• Log P: 2.8060842
• 摩尔折射率: 84.1922 cm^3
• 极化性: 30.764585 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.05
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7