N-methyl-3-(2-methylpropyl)-N-(pyrazin-2-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 471962
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(C(=O)N(Cc2nccnc2)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(Cc1cnccn1)C)C
• InChI: InChI=1S/C14H18N4O2/c1-10(2)6-11-7-13(20-17-11)14(19)18(3)9-12-8-15-4-5-16-12/h4-5,7-8,10H,6,9H2,1-3H3
• InChIKey: VVTZVXQJQSCJAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methylpropyl)-N-(pyrazin-2-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-methyl-3-(2-methylpropyl)-N-(pyrazin-2-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-methyl-N-(pyrazin-2-ylmethyl)isoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4898751
• LogD (pH = 7.4): 0.48987865
• Log P: 0.48987868
• 摩尔折射率: 74.3939 cm^3
• 极化性: 27.960234 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 0.56
• LOG S: -1.68
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5