3-{1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl}-1-[4-(thiophen-2-ylmethoxy)phenyl]urea

• ChemBase编号: 764750
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(oc(nn1)C(C)C)C(NC(=O)Nc1ccc(OCc2sccc2)cc1)C
• Canonical SMILES: O=C(NC(c1nnc(o1)C(C)C)C)Nc1ccc(cc1)OCc1cccs1
• InChI: InChI=1S/C19H22N4O3S/c1-12(2)17-22-23-18(26-17)13(3)20-19(24)21-14-6-8-15(9-7-14)25-11-16-5-4-10-27-16/h4-10,12-13H,11H2,1-3H3,(H2,20,21,24)
• InChIKey: NFMLYNQLBJNFAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl}-1-[4-(thiophen-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethyl]-1-[4-(thiophen-2-ylmethoxy)phenyl]urea
• 别名: N-[1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethyl]-N'-[4-(2-thienylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.101301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2952003
• LogD (pH = 7.4): 3.2952003
• Log P: 3.2952003
• 摩尔折射率: 105.4613 cm^3
• 极化性: 39.143845 Å^3
• 极化表面积: 89.28 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: 5
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.58
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 7