N-(2-fluoro-4-methylphenyl)-2-{[1-(morpholin-4-yl)propan-2-yl]amino}acetamide

• ChemBase编号: 403943
• 分子式: C16H24FN3O2
• 平均质量: 309.3790632
• 单一同位素质量: 309.18525524
• SMILES: N(c1c(cc(cc1)C)F)C(=O)CNC(CN1CCOCC1)C
• Canonical SMILES: CC(CN1CCOCC1)NCC(=O)Nc1ccc(cc1F)C
• InChI: InChI=1S/C16H24FN3O2/c1-12-3-4-15(14(17)9-12)19-16(21)10-18-13(2)11-20-5-7-22-8-6-20/h3-4,9,13,18H,5-8,10-11H2,1-2H3,(H,19,21)
• InChIKey: UQRFYXYBCVSBEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methylphenyl)-2-{[1-(morpholin-4-yl)propan-2-yl]amino}acetamide
• IUPAC传统名: N-(2-fluoro-4-methylphenyl)-2-{[1-(morpholin-4-yl)propan-2-yl]amino}acetamide
• 别名: N-(2-fluoro-4-methylphenyl)-2-[(1-methyl-2-morpholin-4-ylethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 11.696816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0019237
• LogD (pH = 7.4): 0.7287134
• Log P: 1.5922492
• 摩尔折射率: 85.8253 cm^3
• 极化性: 32.551666 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -1.94
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6