2-{2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl}-N,N-dimethylaniline

• ChemBase编号: 438252
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C20H23FN2O2/c1-22(2)19-9-4-3-8-18(19)20(24)23-10-11-25-17(14-23)13-15-6-5-7-16(21)12-15/h3-9,12,17H,10-11,13-14H2,1-2H3
• InChIKey: XUHGOZWOSPWEBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3760529
• LogD (pH = 7.4): 3.3763807
• Log P: 3.376385
• 摩尔折射率: 97.6871 cm^3
• 极化性: 36.405342 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3