4-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-4-oxobutanamide

• ChemBase编号: 393301
• 分子式: C15H19FN2O3
• 平均质量: 294.3213632
• 单一同位素质量: 294.1379707
• SMILES: N1(C(=O)CCC(=O)N)CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: NC(=O)CCC(=O)N1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C15H19FN2O3/c16-12-3-1-2-11(8-12)9-13-10-18(6-7-21-13)15(20)5-4-14(17)19/h1-3,8,13H,4-7,9-10H2,(H2,17,19)
• InChIKey: OKRMTQSWFSGNBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-4-oxobutanamide
• IUPAC传统名: 4-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-4-oxobutanamide
• 别名: 4-[2-(3-fluorobenzyl)-4-morpholinyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 16.010277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43208674
• LogD (pH = 7.4): 0.43208683
• Log P: 0.43208683
• 摩尔折射率: 75.3035 cm^3
• 极化性: 29.014008 Å^3
• 极化表面积: 72.63 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: 1.06
• LOG S: -1.6
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5