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

• ChemBase编号: 419564
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: n1c(cc(o1)CN(CC1(c2ccc(cc2)F)COCC1)C)c1ccncc1
• Canonical SMILES: CN(CC1(COCC1)c1ccc(cc1)F)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C21H22FN3O2/c1-25(13-19-12-20(24-27-19)16-6-9-23-10-7-16)14-21(8-11-26-15-21)17-2-4-18(22)5-3-17/h2-7,9-10,12H,8,11,13-15H2,1H3
• InChIKey: IIGMEANEMKBERI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17044713
• LogD (pH = 7.4): 1.5610257
• Log P: 2.8022249
• 摩尔折射率: 101.7755 cm^3
• 极化性: 39.90605 Å^3
• 极化表面积: 51.39 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: 1.92
• LOG S: -2.51
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6