2-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-N-methyl-N-phenylacetamide

• ChemBase编号: 504707
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: C(=O)(N(c1ccccc1)C)CN1CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1OCCN(C1)CC(=O)N(c1ccccc1)C
• InChI: InChI=1S/C20H23FN2O2/c1-22(18-5-3-2-4-6-18)20(24)15-23-11-12-25-19(14-23)13-16-7-9-17(21)10-8-16/h2-10,19H,11-15H2,1H3
• InChIKey: ZMOHECKVFXJACB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.571579
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.509937
• LogD (pH = 7.4): 2.9536598
• Log P: 2.9636235
• 摩尔折射率: 95.7946 cm^3
• 极化性: 36.91438 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.18
• LOG S: -4.41
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5