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

• ChemBase编号: 850842
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1noc(c1)CCC)Cc1nccn1C
• InChI: InChI=1S/C14H20N4O3/c1-3-4-11-9-12(16-21-11)14(20)18(7-8-19)10-13-15-5-6-17(13)2/h5-6,9,19H,3-4,7-8,10H2,1-2H3
• InChIKey: RFOTZHJHKRFIFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1475193
• LogD (pH = 7.4): 0.38337162
• Log P: 0.40102994
• 摩尔折射率: 78.3579 cm^3
• 极化性: 28.99519 Å^3
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.04
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 7