3-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea

• ChemBase编号: 642279
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: n1c(onc1CCOC)C(NC(=O)Nc1cc(c2nc(sc2)C)ccc1)C
• Canonical SMILES: COCCc1noc(n1)C(NC(=O)Nc1cccc(c1)c1csc(n1)C)C
• InChI: InChI=1S/C18H21N5O3S/c1-11(17-22-16(23-26-17)7-8-25-3)19-18(24)21-14-6-4-5-13(9-14)15-10-27-12(2)20-15/h4-6,9-11H,7-8H2,1-3H3,(H2,19,21,24)
• InChIKey: IQSHETAXMTWQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea
• IUPAC传统名: 3-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea
• 别名: N-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-N'-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.27691
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8145533
• LogD (pH = 7.4): 2.8150167
• Log P: 2.8150234
• 摩尔折射率: 103.7345 cm^3
• 极化性: 39.541065 Å^3
• 极化表面积: 102.17 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: 6
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.56
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 7