[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine

• ChemBase编号: 533508
• 分子式: C24H26FN5O
• 平均质量: 419.4945432
• 单一同位素质量: 419.2121387
• SMILES: c1(nc(on1)CN(Cc1nc2c([nH]1)cc(cc2)F)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C24H26FN5O/c1-16-5-7-17(8-6-16)24(11-3-4-12-24)23-28-22(31-29-23)15-30(2)14-21-26-19-10-9-18(25)13-20(19)27-21/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,26,27)
• InChIKey: TWXYESSJDNMSOK-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-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: [(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: 1-(6-fluoro-1H-benzimidazol-2-yl)-N-methyl-N-({3-[1-(4-methylphenyl)cyclopentyl]-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): 5.326632
• LogD (pH = 7.4): 5.5680275
• Log P: 5.572229
• 摩尔折射率: 128.9675 cm^3
• 极化性: 45.79459 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.63
• LOG S: -5.51
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6