5-(2,6-dimethylphenoxymethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 317646
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1noc(c1)COc1c(C)cccc1C)C
• InChI: InChI=1S/C19H22N4O3/c1-12-6-5-7-13(2)18(12)25-11-15-8-16(22-26-15)19(24)23(4)10-17-20-9-14(3)21-17/h5-9H,10-11H2,1-4H3,(H,20,21)
• InChIKey: JEKZPJXPWDYTMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.999268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7175268
• LogD (pH = 7.4): 2.3266156
• Log P: 2.3458195
• 摩尔折射率: 98.5214 cm^3
• 极化性: 36.67733 Å^3
• 极化表面积: 84.25 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: 2.08
• LOG S: -4.94
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6