1-{4-[2-(4-fluorophenyl)morpholine-4-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 833948
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C21H21FN2O3/c22-17-7-3-15(4-8-17)19-14-23(12-13-27-19)21(26)16-5-9-18(10-6-16)24-11-1-2-20(24)25/h3-10,19H,1-2,11-14H2
• InChIKey: FNAGWIJXHJPCDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(4-fluorophenyl)morpholine-4-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[2-(4-fluorophenyl)morpholine-4-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(4-{[2-(4-fluorophenyl)morpholin-4-yl]carbonyl}phenyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3084593
• LogD (pH = 7.4): 2.3084593
• Log P: 2.3084593
• 摩尔折射率: 99.3777 cm^3
• 极化性: 37.59855 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.15
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3