3-(2-fluorophenyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-phenylpropanamide

• ChemBase编号: 426824
• 分子式: C22H26FNO3
• 平均质量: 371.4451432
• 单一同位素质量: 371.18967192
• SMILES: C(c1c(F)cccc1)(CC(=O)NCC1(CO)CCOCC1)c1ccccc1
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)CC(c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C22H26FNO3/c23-20-9-5-4-8-18(20)19(17-6-2-1-3-7-17)14-21(26)24-15-22(16-25)10-12-27-13-11-22/h1-9,19,25H,10-16H2,(H,24,26)
• InChIKey: GHKXYJPXMVCFGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-phenylpropanamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-phenylpropanamide
• 别名: 3-(2-fluorophenyl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.812976
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5548377
• LogD (pH = 7.4): 2.5548377
• Log P: 2.5548377
• 摩尔折射率: 103.0118 cm^3
• 极化性: 39.78197 Å^3
• 极化表面积: 58.56 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: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.85
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7