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

• ChemBase编号: 839836
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: s1c(nnc1c1ccc(cc1)C)NC(=O)NCCc1oc(cc1)C
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccc(cc1)C)NCCc1ccc(o1)C
• InChI: InChI=1S/C17H18N4O2S/c1-11-3-6-13(7-4-11)15-20-21-17(24-15)19-16(22)18-10-9-14-8-5-12(2)23-14/h3-8H,9-10H2,1-2H3,(H2,18,19,21,22)
• InChIKey: AQZQVESNKWPESA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.322862
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1428087
• LogD (pH = 7.4): 3.1423228
• Log P: 3.1428154
• 摩尔折射率: 106.4603 cm^3
• 极化性: 35.39557 Å^3
• 极化表面积: 80.05 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 4.06
• LOG S: -5.16
• 极化表面积: 80.05 Å^2