2-methyl-N-(1,2-oxazol-3-ylmethyl)-4-phenylpyridine-3-carboxamide

• ChemBase编号: 688748
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: c1(C(=O)NCc2nocc2)c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)NCc1nocc1
• InChI: InChI=1S/C17H15N3O2/c1-12-16(17(21)19-11-14-8-10-22-20-14)15(7-9-18-12)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,21)
• InChIKey: KZDNEAZIRUESTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(1,2-oxazol-3-ylmethyl)-4-phenylpyridine-3-carboxamide
• IUPAC传统名: 2-methyl-N-(1,2-oxazol-3-ylmethyl)-4-phenylpyridine-3-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-2-methyl-4-phenylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.465705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6716143
• LogD (pH = 7.4): 1.7774293
• Log P: 1.7789757
• 摩尔折射率: 83.1363 cm^3
• 极化性: 32.39154 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 1.97
• LOG S: -3.02
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4