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

• ChemBase编号: 424455
• 分子式: C16H16FN5O3
• 平均质量: 345.3283432
• 单一同位素质量: 345.12371762
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(Cc1n(cnn1)C)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(Cc1nncn1C)C
• InChI: InChI=1S/C16H16FN5O3/c1-21(7-14-20-18-10-22(14)2)16(23)13-8-25-15(19-13)9-24-12-5-3-4-11(17)6-12/h3-6,8,10H,7,9H2,1-2H3
• InChIKey: GARUIMJXVPADCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.32391915
• LogD (pH = 7.4): 0.32404256
• Log P: 0.32404414
• 摩尔折射率: 87.8937 cm^3
• 极化性: 32.066708 Å^3
• 极化表面积: 86.28 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: -0.95
• LOG S: -2.22
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6