methyl 5-oxo-5-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)pentanoate

• ChemBase编号: 392456
• 分子式: C18H22F3NO4
• 平均质量: 373.3667896
• 单一同位素质量: 373.15009285
• SMILES: C(c1cc(CC2CN(C(=O)CCCC(=O)OC)CCO2)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)CCCC(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3NO4/c1-25-17(24)7-3-6-16(23)22-8-9-26-15(12-22)11-13-4-2-5-14(10-13)18(19,20)21/h2,4-5,10,15H,3,6-9,11-12H2,1H3
• InChIKey: AJABEVWVWXDGNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-oxo-5-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)pentanoate
• IUPAC传统名: methyl 5-oxo-5-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)pentanoate
• 别名: methyl 5-oxo-5-{2-[3-(trifluoromethyl)benzyl]-4-morpholinyl}pentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5646386
• LogD (pH = 7.4): 2.5646386
• Log P: 2.5646386
• 摩尔折射率: 88.6087 cm^3
• 极化性: 33.712837 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.4
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6