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

• ChemBase编号: 412712
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: Fc1cccc(c1)c1nc(c(o1)C)CN(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C22H24FN3O2/c1-16-21(25-22(28-16)18-4-2-5-19(23)12-18)15-26(14-20-6-3-11-27-20)13-17-7-9-24-10-8-17/h2,4-5,7-10,12,20H,3,6,11,13-15H2,1H3
• InChIKey: BXYLUYNTPJFLNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: 1-[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8835558
• LogD (pH = 7.4): 3.1272388
• Log P: 3.2304292
• 摩尔折射率: 115.966 cm^3
• 极化性: 41.070736 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.17
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7