5-ethyl-N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 478168
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(C(=O)N(CCc2nc3c([nH]2)cccc3C)C)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N(CCc1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C17H20N4O2/c1-4-13-16(18-10-23-13)17(22)21(3)9-8-14-19-12-7-5-6-11(2)15(12)20-14/h5-7,10H,4,8-9H2,1-3H3,(H,19,20)
• InChIKey: FWBVYDGCGMKYBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-ethyl-N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 5-ethyl-N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.314865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7740425
• LogD (pH = 7.4): 2.1473424
• Log P: 2.1553955
• 摩尔折射率: 87.5316 cm^3
• 极化性: 33.950645 Å^3
• 极化表面积: 75.02 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: 1.38
• LOG S: -2.65
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5