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

• ChemBase编号: 730071
• 分子式: C19H21ClN4O3
• 平均质量: 388.84804
• 单一同位素质量: 388.13021823
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)C
• InChI: InChI=1S/C19H21ClN4O3/c1-12-5-15(6-13(2)18(12)20)26-11-16-7-17(22-27-16)19(25)23(3)9-14-8-21-24(4)10-14/h5-8,10H,9,11H2,1-4H3
• InChIKey: ANTDPVXHLZPXTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-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): 3.291577
• LogD (pH = 7.4): 3.2916565
• Log P: 3.2916577
• 摩尔折射率: 115.3563 cm^3
• 极化性: 38.56689 Å^3
• 极化表面积: 73.39 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: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.68
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6