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

• ChemBase编号: 850068
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(noc(c1)C(C)C)C(=O)NC(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: CC(c1onc(c1)C(=O)NC(c1ccccc1C)c1ccncc1)C
• InChI: InChI=1S/C20H21N3O2/c1-13(2)18-12-17(23-25-18)20(24)22-19(15-8-10-21-11-9-15)16-7-5-4-6-14(16)3/h4-13,19H,1-3H3,(H,22,24)
• InChIKey: PIMBPMKXZSPNTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.439952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5831976
• LogD (pH = 7.4): 3.6879106
• Log P: 3.6894767
• 摩尔折射率: 97.0281 cm^3
• 极化性: 36.485626 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.04
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5