N-[(4-ethylphenyl)methyl]-N-methyl-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 434853
• 分子式: C23H23N5O3
• 平均质量: 417.46042
• 单一同位素质量: 417.18008962
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C23H23N5O3/c1-3-17-4-6-18(7-5-17)13-27(2)23(29)22-12-21(31-26-22)14-30-20-10-8-19(9-11-20)28-16-24-15-25-28/h4-12,15-16H,3,13-14H2,1-2H3
• InChIKey: BUCKZTIAJDQACD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-N-methyl-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-N-methyl-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-(4-ethylbenzyl)-N-methyl-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5901012
• LogD (pH = 7.4): 3.5901978
• Log P: 3.590199
• 摩尔折射率: 118.7437 cm^3
• 极化性: 44.336906 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.01
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7