methyl 5-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-5-oxopentanoate

• ChemBase编号: 476155
• 分子式: C17H22FNO4
• 平均质量: 323.3592832
• 单一同位素质量: 323.15328641
• SMILES: N1(C(=O)CCCC(=O)OC)CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H22FNO4/c1-22-17(21)7-3-6-16(20)19-8-9-23-15(12-19)11-13-4-2-5-14(18)10-13/h2,4-5,10,15H,3,6-9,11-12H2,1H3
• InChIKey: GSNGFYWNFASGFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-5-oxopentanoate
• 别名: methyl 5-[2-(3-fluorobenzyl)-4-morpholinyl]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.829492
• LogD (pH = 7.4): 1.8294921
• Log P: 1.8294921
• 摩尔折射率: 82.8514 cm^3
• 极化性: 32.248913 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.24
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6