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

• ChemBase编号: 629869
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NCCCn1c(ncc1)C
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)NCCCn1ccnc1C)C
• InChI: InChI=1S/C20H24N4O3/c1-14-5-6-15(2)19(11-14)26-13-17-12-18(23-27-17)20(25)22-7-4-9-24-10-8-21-16(24)3/h5-6,8,10-12H,4,7,9,13H2,1-3H3,(H,22,25)
• InChIKey: OFECLXJEHJXWPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.179819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3886755
• LogD (pH = 7.4): 2.156575
• Log P: 2.401555
• 摩尔折射率: 103.3854 cm^3
• 极化性: 38.511597 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -6.24
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8