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

• ChemBase编号: 419439
• 分子式: C17H16F3N5O3
• 平均质量: 395.3358496
• 单一同位素质量: 395.12052406
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1n(cnn1)C)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)Cc1nncn1C
• InChI: InChI=1S/C17H16F3N5O3/c1-24(7-14-23-21-10-25(14)2)16(26)13-8-28-15(22-13)9-27-12-5-3-4-11(6-12)17(18,19)20/h3-6,8,10H,7,9H2,1-2H3
• InChIKey: XAYQZMHDFBSWFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0590657
• LogD (pH = 7.4): 1.0591891
• Log P: 1.0591906
• 摩尔折射率: 93.651 cm^3
• 极化性: 33.59455 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.01
• LOG S: -3.4
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6