1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(2-hydroxyethyl)-3-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 571461
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: n1c(onc1CC)c1cc(NC(=O)N(Cc2sc(cc2)C)CCO)ccc1
• Canonical SMILES: OCCN(C(=O)Nc1cccc(c1)c1onc(n1)CC)Cc1ccc(s1)C
• InChI: InChI=1S/C19H22N4O3S/c1-3-17-21-18(26-22-17)14-5-4-6-15(11-14)20-19(25)23(9-10-24)12-16-8-7-13(2)27-16/h4-8,11,24H,3,9-10,12H2,1-2H3,(H,20,25)
• InChIKey: YLZSIPGILZWZHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(2-hydroxyethyl)-3-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-3-(2-hydroxyethyl)-3-[(5-methylthiophen-2-yl)methyl]urea
• 别名: N'-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-N-(2-hydroxyethyl)-N-[(5-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.029694
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1551404
• LogD (pH = 7.4): 4.1551394
• Log P: 4.1551404
• 摩尔折射率: 117.2112 cm^3
• 极化性: 39.676773 Å^3
• 极化表面积: 91.49 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: 91.49 Å^2
• 可自由旋转的化学键: 7