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

• ChemBase编号: 559847
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N(CCn1c(ncc1)C)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)N(CCn1ccnc1C)C
• InChI: InChI=1S/C20H24N4O3/c1-14-5-6-17(11-15(14)2)26-13-18-12-19(22-27-18)20(25)23(4)9-10-24-8-7-21-16(24)3/h5-8,11-12H,9-10,13H2,1-4H3
• InChIKey: FSIOAVDRVFGJRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5535817
• LogD (pH = 7.4): 2.3239245
• Log P: 2.5652714
• 摩尔折射率: 103.4167 cm^3
• 极化性: 38.510284 Å^3
• 极化表面积: 73.39 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: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -4.42
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7