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

• ChemBase编号: 353710
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: n1c(onc1Cc1c(F)cccc1)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C21H23FN4O2/c22-19-9-2-1-6-16(19)12-20-24-21(28-25-20)15-26(14-18-8-5-11-27-18)13-17-7-3-4-10-23-17/h1-4,6-7,9-10,18H,5,8,11-15H2
• InChIKey: XZAGQMWCOXRGKT-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)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1770265
• LogD (pH = 7.4): 3.322781
• Log P: 3.3249936
• 摩尔折射率: 104.2947 cm^3
• 极化性: 39.541515 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.82
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 8