N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 582196
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(C(=O)NC(c2n(ccn2)C)C2CC2)c(onc1C)C
• Canonical SMILES: O=C(c1c(C)noc1C)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C14H18N4O2/c1-8-11(9(2)20-17-8)14(19)16-12(10-4-5-10)13-15-6-7-18(13)3/h6-7,10,12H,4-5H2,1-3H3,(H,16,19)
• InChIKey: DIWXKMDYBQBFEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3,5-dimethylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3619995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13194877
• LogD (pH = 7.4): 0.623557
• Log P: 0.63841826
• 摩尔折射率: 74.6947 cm^3
• 极化性: 27.53787 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.52
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4