N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 630305
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(C(=O)N(CCn2c(ncc2)C)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N(CCn1ccnc1C)C)C
• InChI: InChI=1S/C15H22N4O2/c1-11(2)9-13-10-14(21-17-13)15(20)18(4)7-8-19-6-5-16-12(19)3/h5-6,10-11H,7-9H2,1-4H3
• InChIKey: SJIZLZPQFODCCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13757984
• LogD (pH = 7.4): 0.9079234
• Log P: 1.1492702
• 摩尔折射率: 80.9985 cm^3
• 极化性: 30.16776 Å^3
• 极化表面积: 64.16 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: -0.07
• LOG S: -2.57
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6