methyl 4-{2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl}benzoate

• ChemBase编号: 514428
• 分子式: C20H20FNO4
• 平均质量: 357.3755032
• 单一同位素质量: 357.13763635
• SMILES: N1(C(=O)c2ccc(C(=O)OC)cc2)CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H20FNO4/c1-25-20(24)16-7-5-15(6-8-16)19(23)22-9-10-26-18(13-22)12-14-3-2-4-17(21)11-14/h2-8,11,18H,9-10,12-13H2,1H3
• InChIKey: DEVFZILUJNPUFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl}benzoate
• IUPAC传统名: methyl 4-{2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl}benzoate
• 别名: methyl 4-{[2-(3-fluorobenzyl)-4-morpholinyl]carbonyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.271818
• LogD (pH = 7.4): 3.2718182
• Log P: 3.2718182
• 摩尔折射率: 95.2838 cm^3
• 极化性: 36.043533 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.47
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4