(1H-1,3-benzodiazol-2-ylmethyl)({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine

• ChemBase编号: 578530
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: n1c(onc1Cc1c(F)cccc1)CN(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cccc2)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C19H18FN5O/c1-25(11-18-21-15-8-4-5-9-16(15)22-18)12-19-23-17(24-26-19)10-13-6-2-3-7-14(13)20/h2-9H,10-12H2,1H3,(H,21,22)
• InChIKey: ACNCATCXYJASAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• 别名: (1H-benzimidazol-2-ylmethyl){[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}methylamine

理论计算性质

JChem

• LogD (pH = 7.4): 3.5720768
• Log P: 3.5758023
• 摩尔折射率: 96.9566 cm^3
• 极化性: 37.39826 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
• Acid pKa: 11.48036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3500302

Provided by Chembridge

• Log P: 2.5
• LOG S: -3.51
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1