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

• ChemBase编号: 834474
• 分子式: C18H16FN5O
• 平均质量: 337.3509432
• 单一同位素质量: 337.13388838
• SMILES: n1c(noc1CNCc1nc2c([nH]1)cccc2)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)CNCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H16FN5O/c19-13-6-2-1-5-12(13)9-16-23-18(25-24-16)11-20-10-17-21-14-7-3-4-8-15(14)22-17/h1-8,20H,9-11H2,(H,21,22)
• InChIKey: IFVBLNMPDNTAHZ-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)amine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: (1H-benzimidazol-2-ylmethyl){[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 11.485243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9082596
• LogD (pH = 7.4): 3.1633978
• Log P: 3.1678464
• 摩尔折射率: 91.6619 cm^3
• 极化性: 35.5586 Å^3
• 极化表面积: 79.63 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: 2
• Log P: 2.96
• LOG S: -3.18
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 6