N-benzyl-N-[(6-methylpyridin-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 748647
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1nc(ccc1)C)Cc1ccccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)N(Cc1cccc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-3-8-19-13-20(23-26-19)21(25)24(14-17-10-5-4-6-11-17)15-18-12-7-9-16(2)22-18/h4-7,9-13H,3,8,14-15H2,1-2H3
• InChIKey: KQGUYURAYORFSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[(6-methylpyridin-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-benzyl-N-[(6-methylpyridin-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-benzyl-N-[(6-methyl-2-pyridinyl)methyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5474277
• LogD (pH = 7.4): 3.6312191
• Log P: 3.6324022
• 摩尔折射率: 101.4121 cm^3
• 极化性: 38.330997 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.4
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7