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

• ChemBase编号: 503994
• 分子式: C21H18FN5O3
• 平均质量: 407.3977232
• 单一同位素质量: 407.13936768
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)n1ncnc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H18FN5O3/c1-26(11-15-2-4-16(22)5-3-15)21(28)20-10-19(30-25-20)12-29-18-8-6-17(7-9-18)27-14-23-13-24-27/h2-10,13-14H,11-12H2,1H3
• InChIKey: FWZCFIVYLZQAHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-methyl-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-methyl-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-(4-fluorobenzyl)-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): 2.774813
• LogD (pH = 7.4): 2.7749097
• Log P: 2.774911
• 摩尔折射率: 109.3179 cm^3
• 极化性: 40.441216 Å^3
• 极化表面积: 86.28 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: 7
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.39
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7