5-(phenoxymethyl)-N-[phenyl(pyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 343914
• 分子式: C23H19N3O3
• 平均质量: 385.41526
• 单一同位素质量: 385.14264148
• SMILES: c1(noc(c1)COc1ccccc1)C(=O)NC(c1ccncc1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccccc1)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C23H19N3O3/c27-23(21-15-20(29-26-21)16-28-19-9-5-2-6-10-19)25-22(17-7-3-1-4-8-17)18-11-13-24-14-12-18/h1-15,22H,16H2,(H,25,27)
• InChIKey: UTOQJALKDIXDSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(phenoxymethyl)-N-[phenyl(pyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(phenoxymethyl)-N-[phenyl(pyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(phenoxymethyl)-N-[phenyl(4-pyridinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.219757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4695203
• LogD (pH = 7.4): 3.5742333
• Log P: 3.5758018
• 摩尔折射率: 108.7949 cm^3
• 极化性: 41.38425 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.57
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7