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

• ChemBase编号: 572363
• 分子式: C18H16ClN3O3
• 平均质量: 357.79094
• 单一同位素质量: 357.08801907
• SMILES: c1(c(c(on1)C)CO)C(=O)NC(c1ccc(cc1)Cl)c1ccncc1
• Canonical SMILES: OCc1c(C)onc1C(=O)NC(c1ccc(cc1)Cl)c1ccncc1
• InChI: InChI=1S/C18H16ClN3O3/c1-11-15(10-23)17(22-25-11)18(24)21-16(13-6-8-20-9-7-13)12-2-4-14(19)5-3-12/h2-9,16,23H,10H2,1H3,(H,21,24)
• InChIKey: FYISEJXERIYLOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[(4-chlorophenyl)(pyridin-4-yl)methyl]-4-(hydroxymethyl)-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.314295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0189736
• LogD (pH = 7.4): 2.1236877
• Log P: 2.125255
• 摩尔折射率: 94.612 cm^3
• 极化性: 35.416588 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -1.56
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5