N-(2-fluoro-5-methylphenyl)-4-(morpholin-4-yl)-4-oxobutanamide

• ChemBase编号: 851137
• 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)Nc2c(ccc(c2)C)F)CCOCC1
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C15H19FN2O3/c1-11-2-3-12(16)13(10-11)17-14(19)4-5-15(20)18-6-8-21-9-7-18/h2-3,10H,4-9H2,1H3,(H,17,19)
• InChIKey: YBIHDFBWWYQDNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-4-(morpholin-4-yl)-4-oxobutanamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-4-(morpholin-4-yl)-4-oxobutanamide
• 别名: N-(2-fluoro-5-methylphenyl)-4-(4-morpholinyl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 11.958689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1138512
• LogD (pH = 7.4): 1.1138399
• Log P: 1.1138513
• 摩尔折射率: 77.762 cm^3
• 极化性: 28.931477 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: 1.28
• LOG S: -2.67
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4