N-[(5-fluoro-2-methylphenyl)methyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide

• ChemBase编号: 478610
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(CC(CC(=O)NCc2c(ccc(c2)F)C)OCC1)C(C)C
• Canonical SMILES: CC(N1CCOC(C1)CC(=O)NCc1cc(F)ccc1C)C
• InChI: InChI=1S/C17H25FN2O2/c1-12(2)20-6-7-22-16(11-20)9-17(21)19-10-14-8-15(18)5-4-13(14)3/h4-5,8,12,16H,6-7,9-11H2,1-3H3,(H,19,21)
• InChIKey: CXEVCTATLHCLML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methylphenyl)methyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide
• IUPAC传统名: N-[(5-fluoro-2-methylphenyl)methyl]-2-(4-isopropylmorpholin-2-yl)acetamide
• 别名: N-(5-fluoro-2-methylbenzyl)-2-(4-isopropylmorpholin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.060654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24394575
• LogD (pH = 7.4): 1.9134263
• Log P: 2.317145
• 摩尔折射率: 85.2733 cm^3
• 极化性: 32.866776 Å^3
• 极化表面积: 41.57 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: 1.78
• LOG S: -2.97
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5