N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 360919
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(n(c2c1cc(CNC(=O)c1cc(no1)CC(C)C)cc2)C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1ccc2c(c1)nc(n2C)C)C
• InChI: InChI=1S/C18H22N4O2/c1-11(2)7-14-9-17(24-21-14)18(23)19-10-13-5-6-16-15(8-13)20-12(3)22(16)4/h5-6,8-9,11H,7,10H2,1-4H3,(H,19,23)
• InChIKey: OQVHRIAXHWRWMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.417677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5940611
• LogD (pH = 7.4): 2.2310848
• Log P: 2.2530746
• 摩尔折射率: 92.5811 cm^3
• 极化性: 35.706387 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.5
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5