4-(4-fluorophenyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]oxane-4-carboxamide

• ChemBase编号: 628088
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: C(=O)(C1(c2ccc(cc2)F)CCOCC1)N[C@H](c1ncccc1C)C
• Canonical SMILES: Fc1ccc(cc1)C1(CCOCC1)C(=O)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C20H23FN2O2/c1-14-4-3-11-22-18(14)15(2)23-19(24)20(9-12-25-13-10-20)16-5-7-17(21)8-6-16/h3-8,11,15H,9-10,12-13H2,1-2H3,(H,23,24)/t15-/m0/s1
• InChIKey: XRHOJVPLQVMRCK-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]oxane-4-carboxamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]oxane-4-carboxamide
• 别名: 4-(4-fluorophenyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.765366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0693944
• LogD (pH = 7.4): 3.1167295
• Log P: 3.117372
• 摩尔折射率: 94.3943 cm^3
• 极化性: 36.346012 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.18
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4