[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl][(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine

• ChemBase编号: 674766
• 分子式: C15H16FN5O
• 平均质量: 301.3188432
• 单一同位素质量: 301.13388838
• SMILES: n1c(noc1CN(Cc1nc2c([nH]1)cc(cc2)F)C)C1CC1
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C15H16FN5O/c1-21(8-14-19-15(20-22-14)9-2-3-9)7-13-17-11-5-4-10(16)6-12(11)18-13/h4-6,9H,2-3,7-8H2,1H3,(H,17,18)
• InChIKey: WHUYMDLMQBKAFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl][(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine
• IUPAC传统名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl][(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]methylamine
• 别名: 1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.080216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2367675
• LogD (pH = 7.4): 2.4806266
• Log P: 2.484882
• 摩尔折射率: 79.6339 cm^3
• 极化性: 30.7849 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.76
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5