N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]oxane-4-carboxamide

• ChemBase编号: 484125
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: C(c1c(F)cccc1)(N1CCCC1)CNC(=O)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C18H25FN2O2/c19-16-6-2-1-5-15(16)17(21-9-3-4-10-21)13-20-18(22)14-7-11-23-12-8-14/h1-2,5-6,14,17H,3-4,7-13H2,(H,20,22)
• InChIKey: FYPCUGIFBZAQCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.075298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10402944
• LogD (pH = 7.4): 1.5642036
• Log P: 1.9657776
• 摩尔折射率: 88.1726 cm^3
• 极化性: 34.056774 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.62
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5