N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}oxane-4-carboxamide

• ChemBase编号: 571425
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: N1(C(=O)CC(NC(=O)C2CCOCC2)C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCOCC1)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H21FN2O3/c18-14-3-1-2-12(8-14)10-20-11-15(9-16(20)21)19-17(22)13-4-6-23-7-5-13/h1-3,8,13,15H,4-7,9-11H2,(H,19,22)
• InChIKey: GUGAWADTBLRNNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}oxane-4-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}oxane-4-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.72845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72521615
• LogD (pH = 7.4): 0.72521627
• Log P: 0.72521627
• 摩尔折射率: 83.0431 cm^3
• 极化性: 31.957062 Å^3
• 极化表面积: 58.64 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: 1.04
• LOG S: -2.17
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4