ethyl 5-[2-(4-fluorophenyl)morpholin-4-yl]pentanoate

• ChemBase编号: 636006
• 分子式: C17H24FNO3
• 平均质量: 309.3757632
• 单一同位素质量: 309.17402185
• SMILES: N1(CC(c2ccc(cc2)F)OCC1)CCCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCCN1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C17H24FNO3/c1-2-21-17(20)5-3-4-10-19-11-12-22-16(13-19)14-6-8-15(18)9-7-14/h6-9,16H,2-5,10-13H2,1H3
• InChIKey: PQLLKBGSAQTUFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(4-fluorophenyl)morpholin-4-yl]pentanoate
• IUPAC传统名: ethyl 5-[2-(4-fluorophenyl)morpholin-4-yl]pentanoate
• 别名: ethyl 5-[2-(4-fluorophenyl)morpholin-4-yl]pentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2653553
• LogD (pH = 7.4): 2.6803887
• Log P: 2.849539
• 摩尔折射率: 83.2195 cm^3
• 极化性: 32.50674 Å^3
• 极化表面积: 38.77 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: 3.02
• LOG S: -3.03
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8