2-[(2-fluorophenyl)methyl]-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 335846
• 分子式: C20H17FN4O4
• 平均质量: 396.3717832
• 单一同位素质量: 396.12338326
• SMILES: n1c(oc2c1ccc(C(=O)NCCOc1nonc1C)c2)Cc1c(F)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1F)NCCOc1nonc1C
• InChI: InChI=1S/C20H17FN4O4/c1-12-20(25-29-24-12)27-9-8-22-19(26)14-6-7-16-17(10-14)28-18(23-16)11-13-4-2-3-5-15(13)21/h2-7,10H,8-9,11H2,1H3,(H,22,26)
• InChIKey: DVTFDDXPILFGNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-fluorobenzyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.428407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4530087
• LogD (pH = 7.4): 2.4530108
• Log P: 2.4530108
• 摩尔折射率: 101.905 cm^3
• 极化性: 38.591816 Å^3
• 极化表面积: 103.28 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: 7
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.38
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 7