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

• ChemBase编号: 589530
• 分子式: C17H21N7O3
• 平均质量: 371.39374
• 单一同位素质量: 371.17058757
• SMILES: n1c(onc1CCOC)C(NC(=O)Nc1ccc(c2nnc([nH]2)C)cc1)C
• Canonical SMILES: COCCc1noc(n1)C(NC(=O)Nc1ccc(cc1)c1nnc([nH]1)C)C
• InChI: InChI=1S/C17H21N7O3/c1-10(16-21-14(24-27-16)8-9-26-3)18-17(25)20-13-6-4-12(5-7-13)15-19-11(2)22-23-15/h4-7,10H,8-9H2,1-3H3,(H2,18,20,25)(H,19,22,23)
• InChIKey: UFSNWTXCEIYTLC-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-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• IUPAC传统名: 3-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• 别名: N-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-N'-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 10.571473
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.99903256
• LogD (pH = 7.4): 1.0002453
• Log P: 1.0005167
• 摩尔折射率: 112.0345 cm^3
• 极化性: 37.061523 Å^3
• 极化表面积: 130.85 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: 7
• 质子供体: 3
• Log P: -0.01
• LOG S: -3.2
• 极化表面积: 130.85 Å^2
• 可自由旋转的化学键: 7