N-(1H-1,3-benzodiazol-2-ylmethyl)-5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 394944
• 分子式: C19H14F2N4O3
• 平均质量: 384.3362664
• 单一同位素质量: 384.10339677
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)NCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H14F2N4O3/c20-13-6-5-11(7-14(13)21)27-10-12-8-17(25-28-12)19(26)22-9-18-23-15-3-1-2-4-16(15)24-18/h1-8H,9-10H2,(H,22,26)(H,23,24)
• InChIKey: ROESVFNDHYOVMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.381547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5282357
• LogD (pH = 7.4): 2.6521654
• Log P: 2.6540625
• 摩尔折射率: 95.3393 cm^3
• 极化性: 36.43463 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.55
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6