1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-(2-methoxyethoxy)ethan-1-one

• ChemBase编号: 857728
• 分子式: C16H22FNO4
• 平均质量: 311.3485832
• 单一同位素质量: 311.15328641
• SMILES: N1(C(=O)COCCOC)CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: COCCOCC(=O)N1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C16H22FNO4/c1-20-7-8-21-12-16(19)18-5-6-22-15(11-18)10-13-3-2-4-14(17)9-13/h2-4,9,15H,5-8,10-12H2,1H3
• InChIKey: MBNHFFPWOQMDNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-(2-methoxyethoxy)ethanone
• 别名: 2-(3-fluorobenzyl)-4-[(2-methoxyethoxy)acetyl]morpholine

理论计算性质

JChem

• Acid pKa: 19.774235
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1930696
• LogD (pH = 7.4): 1.1930696
• Log P: 1.1930696
• 摩尔折射率: 80.0849 cm^3
• 极化性: 31.02879 Å^3
• 极化表面积: 48.0 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: 1.64
• LOG S: -2.87
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7