3-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-N-(1-methyl-1H-imidazol-2-yl)benzamide

• ChemBase编号: 524159
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(NC(=O)c2cc(CN(Cc3nc(on3)CC)C)ccc2)n(ccn1)C
• Canonical SMILES: CCc1onc(n1)CN(Cc1cccc(c1)C(=O)Nc1nccn1C)C
• InChI: InChI=1S/C18H22N6O2/c1-4-16-20-15(22-26-16)12-23(2)11-13-6-5-7-14(10-13)17(25)21-18-19-8-9-24(18)3/h5-10H,4,11-12H2,1-3H3,(H,19,21,25)
• InChIKey: KIYPVWRTRSJRPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-N-(1-methyl-1H-imidazol-2-yl)benzamide
• IUPAC传统名: 3-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-N-(1-methylimidazol-2-yl)benzamide
• 别名: 3-{[[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}-N-(1-methyl-1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.337158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4423552
• LogD (pH = 7.4): 2.603562
• Log P: 2.6060348
• 摩尔折射率: 101.266 cm^3
• 极化性: 36.892315 Å^3
• 极化表面积: 89.08 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: 1
• Log P: 1.39
• LOG S: -2.97
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7