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

• ChemBase编号: 648155
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nnc(o1)CC)CN(C(=O)c1ccc(n2cncc2)cc1)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1ccc(cc1)n1cncc1)C(C)C
• InChI: InChI=1S/C18H21N5O2/c1-4-16-20-21-17(25-16)11-23(13(2)3)18(24)14-5-7-15(8-6-14)22-10-9-19-12-22/h5-10,12-13H,4,11H2,1-3H3
• InChIKey: AVTBBOXDFAUYOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9351275
• LogD (pH = 7.4): 1.3779168
• Log P: 1.4104656
• 摩尔折射率: 105.9784 cm^3
• 极化性: 35.925434 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.79
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6