N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 865571
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: n1c(cc(o1)CN(C(=O)c1cnccc1)C)c1ccccc1
• Canonical SMILES: O=C(c1cccnc1)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C17H15N3O2/c1-20(17(21)14-8-5-9-18-11-14)12-15-10-16(19-22-15)13-6-3-2-4-7-13/h2-11H,12H2,1H3
• InChIKey: IBXVACQCJCOXDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.090729
• LogD (pH = 7.4): 2.0955987
• Log P: 2.0956612
• 摩尔折射率: 83.4692 cm^3
• 极化性: 32.472065 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.77
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4