4-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 506747
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: N1(C(=O)CCC(=O)N(C)C)CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: CN(C(=O)CCC(=O)N1CCOC(C1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C17H23FN2O3/c1-19(2)16(21)7-8-17(22)20-9-10-23-15(12-20)11-13-3-5-14(18)6-4-13/h3-6,15H,7-12H2,1-2H3
• InChIKey: RMGGCTACLOTDFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-N,N-dimethyl-4-oxobutanamide
• 别名: 4-[2-(4-fluorobenzyl)-4-morpholinyl]-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8794389
• LogD (pH = 7.4): 0.87943894
• Log P: 0.87943894
• 摩尔折射率: 85.0969 cm^3
• 极化性: 32.67292 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -1.99
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5