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

• ChemBase编号: 664949
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCO)c(onc1CC)C
• Canonical SMILES: OCCN(C(=O)c1c(C)onc1CC)Cc1nccn1C
• InChI: InChI=1S/C14H20N4O3/c1-4-11-13(10(2)21-16-11)14(20)18(7-8-19)9-12-15-5-6-17(12)3/h5-6,19H,4,7-9H2,1-3H3
• InChIKey: KRMYCGBFRYXZMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6685724
• LogD (pH = 7.4): -0.13766462
• Log P: -0.12000542
• 摩尔折射率: 78.8233 cm^3
• 极化性: 28.916195 Å^3
• 极化表面积: 84.39 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: 5
• 质子供体: 1
• Log P: -0.78
• LOG S: -1.98
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6