N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-phenoxypropanamide

• ChemBase编号: 861617
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: N1(C(=O)CC(C1)NC(=O)CCOc1ccccc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)Cc1cccc(c1)F)CCOc1ccccc1
• InChI: InChI=1S/C20H21FN2O3/c21-16-6-4-5-15(11-16)13-23-14-17(12-20(23)25)22-19(24)9-10-26-18-7-2-1-3-8-18/h1-8,11,17H,9-10,12-14H2,(H,22,24)
• InChIKey: SSONSJGALULROP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-phenoxypropanamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-phenoxypropanamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 14.721473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0581267
• LogD (pH = 7.4): 2.0581267
• Log P: 2.0581267
• 摩尔折射率: 94.9539 cm^3
• 极化性: 36.696526 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.56
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7