N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 632371
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCc1nc2c([nH]1)cc(cc2)F
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C17H19FN4O2/c1-10(2)7-12-9-15(24-22-12)17(23)19-6-5-16-20-13-4-3-11(18)8-14(13)21-16/h3-4,8-10H,5-7H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: OYWRTGUOXBGJGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.128545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0925972
• LogD (pH = 7.4): 2.3543808
• Log P: 2.3592148
• 摩尔折射率: 87.4865 cm^3
• 极化性: 33.714386 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.46
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6