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

• ChemBase编号: 722600
• 分子式: C15H18FN5O
• 平均质量: 303.3347232
• 单一同位素质量: 303.14953844
• SMILES: n1c(onc1CCC)CN(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: CCCc1noc(n1)CN(Cc1[nH]c2c(n1)ccc(c2)F)C
• InChI: InChI=1S/C15H18FN5O/c1-3-4-13-19-15(22-20-13)9-21(2)8-14-17-11-6-5-10(16)7-12(11)18-14/h5-7H,3-4,8-9H2,1-2H3,(H,17,18)
• InChIKey: LNNSRACOMXMNQH-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.5898294
• LogD (pH = 7.4): 2.8346183
• Log P: 2.838894
• 摩尔折射率: 81.4626 cm^3
• 极化性: 31.505186 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 2.07
• LOG S: -2.71
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4