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

• ChemBase编号: 680673
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)c1oc(c(n1)CN(Cc1ccccn1)CC1CCCO1)C
• InChI: InChI=1S/C22H24FN3O2/c1-16-21(25-22(28-16)17-7-9-18(23)10-8-17)15-26(14-20-6-4-12-27-20)13-19-5-2-3-11-24-19/h2-3,5,7-11,20H,4,6,12-15H2,1H3
• InChIKey: QIGOWXGFIUHTLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-(2-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): 2.7648602
• LogD (pH = 7.4): 3.2982883
• Log P: 3.311901
• 摩尔折射率: 115.4438 cm^3
• 极化性: 41.068844 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: -3.45
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7