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

• ChemBase编号: 476755
• 分子式: C21H25ClN4O3
• 平均质量: 416.9012
• 单一同位素质量: 416.16151836
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)noc(c1)COc1cc(c(c(c1)C)Cl)C
• Canonical SMILES: CC(N(C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)Cc1nccn1C)C
• InChI: InChI=1S/C21H25ClN4O3/c1-13(2)26(11-19-23-6-7-25(19)5)21(27)18-10-17(29-24-18)12-28-16-8-14(3)20(22)15(4)9-16/h6-10,13H,11-12H2,1-5H3
• InChIKey: PRZMSGWVYQGRCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2671247
• LogD (pH = 7.4): 3.7979033
• Log P: 3.815553
• 摩尔折射率: 112.7988 cm^3
• 极化性: 42.2373 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: 3.51
• LOG S: -5.07
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6