N-(3-{2-[(4-fluorophenyl)methyl]morpholine-4-carbonyl}phenyl)acetamide

• ChemBase编号: 387405
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: N1(C(=O)c2cc(NC(=O)C)ccc2)CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N1CCOC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O3/c1-14(24)22-18-4-2-3-16(12-18)20(25)23-9-10-26-19(13-23)11-15-5-7-17(21)8-6-15/h2-8,12,19H,9-11,13H2,1H3,(H,22,24)
• InChIKey: GQAJKJDQPXXAOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{2-[(4-fluorophenyl)methyl]morpholine-4-carbonyl}phenyl)acetamide
• IUPAC传统名: N-(3-{2-[(4-fluorophenyl)methyl]morpholine-4-carbonyl}phenyl)acetamide
• 别名: N-(3-{[2-(4-fluorobenzyl)-4-morpholinyl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.987988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5060513
• LogD (pH = 7.4): 2.5060513
• Log P: 2.5060515
• 摩尔折射率: 98.1215 cm^3
• 极化性: 36.487926 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: 2.49
• LOG S: -5.0
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4