N-methyl-5-{[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 706352
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(nc(on1)Cn1c(ncc1)c1cc2c(OC(C2)C)cc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)Cn1ccnc1c1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C17H17N5O3/c1-10-7-12-8-11(3-4-13(12)24-10)16-19-5-6-22(16)9-14-20-15(21-25-14)17(23)18-2/h3-6,8,10H,7,9H2,1-2H3,(H,18,23)
• InChIKey: PPVGQMYKAQVUHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)imidazol-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: N-methyl-5-{[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.699818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1530706
• LogD (pH = 7.4): 1.7529677
• Log P: 1.774809
• 摩尔折射率: 101.3944 cm^3
• 极化性: 34.00106 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.78
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 4