3-(3-fluorophenyl)-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]benzamide

• ChemBase编号: 445256
• 分子式: C19H19FN2O3
• 平均质量: 342.3641632
• 单一同位素质量: 342.1379707
• SMILES: N1(C(=O)COC(C1)CNC(=O)c1cc(c2cc(F)ccc2)ccc1)C
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)NCC1OCC(=O)N(C1)C
• InChI: InChI=1S/C19H19FN2O3/c1-22-11-17(25-12-18(22)23)10-21-19(24)15-6-2-4-13(8-15)14-5-3-7-16(20)9-14/h2-9,17H,10-12H2,1H3,(H,21,24)
• InChIKey: ADZGNRMZKXHJTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]benzamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]benzamide
• 别名: 3'-fluoro-N-[(4-methyl-5-oxomorpholin-2-yl)methyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.035417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7971487
• LogD (pH = 7.4): 1.797149
• Log P: 1.797149
• 摩尔折射率: 91.8306 cm^3
• 极化性: 35.982716 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.29
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4