({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 666127
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: n1c(onc1Cc1c(F)cccc1)CN(Cc1nc2c([nH]1)c(ccc2)C)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)c(C)ccc2)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C20H20FN5O/c1-13-6-5-9-16-20(13)24-18(22-16)11-26(2)12-19-23-17(25-27-19)10-14-7-3-4-8-15(14)21/h3-9H,10-12H2,1-2H3,(H,22,24)
• InChIKey: QIFCCXVJVNJOCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.864863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6530645
• LogD (pH = 7.4): 4.0665402
• Log P: 4.075609
• 摩尔折射率: 101.9978 cm^3
• 极化性: 39.16084 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: 3.0
• LOG S: -4.02
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6