N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-5-(methoxymethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 691585
• 分子式: C14H14FN5O3
• 平均质量: 319.2910632
• 单一同位素质量: 319.10806755
• SMILES: c1(nnc(o1)COC)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: COCc1nnc(o1)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C14H14FN5O3/c1-20(14(21)13-19-18-12(23-13)7-22-2)6-11-16-9-4-3-8(15)5-10(9)17-11/h3-5H,6-7H2,1-2H3,(H,16,17)
• InChIKey: WFTQOAYTOAFVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-5-(methoxymethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-5-(methoxymethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-5-(methoxymethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.068946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34393725
• LogD (pH = 7.4): -0.19659595
• Log P: -0.19423427
• 摩尔折射率: 79.2932 cm^3
• 极化性: 30.034637 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.03
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 5