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

• ChemBase编号: 462349
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: n1c(onc1Cc1c(F)cccc1)CN(CC1N(CCC1)C)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1F)CC1CCCN1C
• InChI: InChI=1S/C17H23FN4O/c1-21(11-14-7-5-9-22(14)2)12-17-19-16(20-23-17)10-13-6-3-4-8-15(13)18/h3-4,6,8,14H,5,7,9-12H2,1-2H3
• InChIKey: HFTCDBLHCSXDBG-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)[(1-methylpyrrolidin-2-yl)methyl]amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)[(1-methylpyrrolidin-2-yl)methyl]amine
• 别名: 1-[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1-methyl-2-pyrrolidinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45397288
• LogD (pH = 7.4): 1.2257028
• Log P: 2.7937427
• 摩尔折射率: 89.3368 cm^3
• 极化性: 33.513096 Å^3
• 极化表面积: 45.4 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: 0
• Log P: 2.26
• LOG S: -0.7
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6