N-(butan-2-yl)-5-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 550377
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(C(=O)N(Cc2ccncc2)C(CC)C)noc(c1)C(C)C
• Canonical SMILES: CCC(N(C(=O)c1noc(c1)C(C)C)Cc1ccncc1)C
• InChI: InChI=1S/C17H23N3O2/c1-5-13(4)20(11-14-6-8-18-9-7-14)17(21)15-10-16(12(2)3)22-19-15/h6-10,12-13H,5,11H2,1-4H3
• InChIKey: YLIVGOXMYGNWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-5-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-(pyridin-4-ylmethyl)-N-(sec-butyl)-1,2-oxazole-3-carboxamide
• 别名: N-(sec-butyl)-5-isopropyl-N-(pyridin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.801799
• LogD (pH = 7.4): 2.9097772
• Log P: 2.9113965
• 摩尔折射率: 86.2922 cm^3
• 极化性: 32.504005 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.11
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6