{[3-(4-fluorophenyl)oxolan-3-yl]methyl}[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amine

• ChemBase编号: 729704
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: c1(c(c(cc(n1)C)C)CNCC1(c2ccc(cc2)F)COCC1)OC
• Canonical SMILES: COc1nc(C)cc(c1CNCC1(COCC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H25FN2O2/c1-14-10-15(2)23-19(24-3)18(14)11-22-12-20(8-9-25-13-20)16-4-6-17(21)7-5-16/h4-7,10,22H,8-9,11-13H2,1-3H3
• InChIKey: KXFHFLJMUBKQNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)oxolan-3-yl]methyl}[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)oxolan-3-yl]methyl}[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amine
• 别名: 1-[3-(4-fluorophenyl)tetrahydro-3-furanyl]-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13268517
• LogD (pH = 7.4): 1.5861626
• Log P: 3.1831324
• 摩尔折射率: 96.8065 cm^3
• 极化性: 37.181965 Å^3
• 极化表面积: 43.38 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.52
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 6