5-(2,4-difluorophenoxymethyl)-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 494859
• 分子式: C21H18F2N4O3
• 平均质量: 412.3894264
• 单一同位素质量: 412.1346969
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCc1nc2c([nH]1)c(ccc2)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C21H18F2N4O3/c1-12-3-2-4-16-20(12)26-19(25-16)7-8-24-21(28)17-10-14(30-27-17)11-29-18-6-5-13(22)9-15(18)23/h2-6,9-10H,7-8,11H2,1H3,(H,24,28)(H,25,26)
• InChIKey: NWLWILVWHNBACK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-[2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-[2-(4-methyl-3H-1,3-benzodiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-[2-(7-methyl-1H-benzimidazol-2-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.880657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8697367
• LogD (pH = 7.4): 3.390113
• Log P: 3.4044967
• 摩尔折射率: 105.0799 cm^3
• 极化性: 40.01825 Å^3
• 极化表面积: 93.04 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: 2
• Log P: 3.4
• LOG S: -6.72
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7