3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(5-methylpyridin-3-yl)benzamide

• ChemBase编号: 465655
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C(=O)(Nc1cc(cnc1)C)c1cc(CN(Cc2oncc2)C)ccc1
• Canonical SMILES: CN(Cc1ccno1)Cc1cccc(c1)C(=O)Nc1cncc(c1)C
• InChI: InChI=1S/C19H20N4O2/c1-14-8-17(11-20-10-14)22-19(24)16-5-3-4-15(9-16)12-23(2)13-18-6-7-21-25-18/h3-11H,12-13H2,1-2H3,(H,22,24)
• InChIKey: WUAJRGFBAQLOKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(5-methylpyridin-3-yl)benzamide
• IUPAC传统名: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(5-methylpyridin-3-yl)benzamide
• 别名: 3-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}-N-(5-methylpyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.882428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81893414
• LogD (pH = 7.4): 2.1909347
• Log P: 2.311296
• 摩尔折射率: 98.9506 cm^3
• 极化性: 36.42303 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 1.61
• LOG S: -3.03
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6