N-[(4-fluorophenyl)methyl]-2-(oxan-4-yl)-N-(1-phenylethyl)acetamide

• ChemBase编号: 744580
• 分子式: C22H26FNO2
• 平均质量: 355.4457432
• 单一同位素质量: 355.1947573
• SMILES: N(C(=O)CC1CCOCC1)(C(c1ccccc1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN(C(c1ccccc1)C)C(=O)CC1CCOCC1
• InChI: InChI=1S/C22H26FNO2/c1-17(20-5-3-2-4-6-20)24(16-19-7-9-21(23)10-8-19)22(25)15-18-11-13-26-14-12-18/h2-10,17-18H,11-16H2,1H3
• InChIKey: MBJDTRTUUUHAEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-(oxan-4-yl)-N-(1-phenylethyl)acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-(oxan-4-yl)-N-(1-phenylethyl)acetamide
• 别名: N-(4-fluorobenzyl)-N-(1-phenylethyl)-2-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.034894
• LogD (pH = 7.4): 4.0348945
• Log P: 4.0348945
• 摩尔折射率: 101.4455 cm^3
• 极化性: 39.151955 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.64
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6