2-(diethylamino)-1-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}ethan-1-one

• ChemBase编号: 381605
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(C(=O)CN(CC)CC)CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: CCN(CC(=O)N1CCOC(C1)Cc1ccc(cc1)F)CC
• InChI: InChI=1S/C17H25FN2O2/c1-3-19(4-2)13-17(21)20-9-10-22-16(12-20)11-14-5-7-15(18)8-6-14/h5-8,16H,3-4,9-13H2,1-2H3
• InChIKey: VRPSDZKSPOQZIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-1-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}ethan-1-one
• IUPAC传统名: 2-(diethylamino)-1-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}ethanone
• 别名: N,N-diethyl-2-[2-(4-fluorobenzyl)-4-morpholinyl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4917985
• LogD (pH = 7.4): 1.2767768
• Log P: 2.0192811
• 摩尔折射率: 85.5142 cm^3
• 极化性: 32.944225 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -1.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3