N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 336406
• 分子式: C22H19F3N4O3
• 平均质量: 444.4064696
• 单一同位素质量: 444.14092515
• SMILES: c1(noc(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1nc2c([nH]1)c(ccc2)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F)Cc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C22H19F3N4O3/c1-13-5-3-8-17-20(13)27-19(26-17)11-29(2)21(30)18-10-16(32-28-18)12-31-15-7-4-6-14(9-15)22(23,24)25/h3-10H,11-12H2,1-2H3,(H,26,27)
• InChIKey: OVRNMQFWNWBLTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.853679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6367133
• LogD (pH = 7.4): 3.9766357
• Log P: 3.9836047
• 摩尔折射率: 110.8181 cm^3
• 极化性: 41.687355 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 4.03
• LOG S: -6.61
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6