N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 588332
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(C(=O)NC(c2cnccc2)CC(C)(C)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC(c1cccnc1)CC(C)(C)C)C
• InChI: InChI=1S/C19H27N3O2/c1-13(2)9-15-10-17(24-22-15)18(23)21-16(11-19(3,4)5)14-7-6-8-20-12-14/h6-8,10,12-13,16H,9,11H2,1-5H3,(H,21,23)
• InChIKey: MCPKKCXGYGCUCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[3,3-dimethyl-1-(3-pyridinyl)butyl]-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.520397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3043487
• LogD (pH = 7.4): 3.3721504
• Log P: 3.3731356
• 摩尔折射率: 94.7438 cm^3
• 极化性: 36.180443 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -2.94
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7