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

• ChemBase编号: 667733
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(C(=O)N(C(Cc2nccc(c2)C)C)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(C(Cc1nccc(c1)C)C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-12(2)8-16-11-17(23-20-16)18(22)21(5)14(4)10-15-9-13(3)6-7-19-15/h6-7,9,11-12,14H,8,10H2,1-5H3
• InChIKey: GLFVAHAVBDAPER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methylpropyl)-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-methyl-3-(2-methylpropyl)-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]isoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6772997
• LogD (pH = 7.4): 2.8713617
• Log P: 2.8745604
• 摩尔折射率: 90.7102 cm^3
• 极化性: 34.266064 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: 2.24
• LOG S: -2.11
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6