N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 677394
• 分子式: C22H26FNO3
• 平均质量: 371.4451432
• 单一同位素质量: 371.18967192
• SMILES: N(C(=O)C)(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: CC(=O)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C22H26FNO3/c1-17(25)24(16-21-9-5-12-26-21)15-18-6-4-8-20(14-18)27-13-11-19-7-2-3-10-22(19)23/h2-4,6-8,10,14,21H,5,9,11-13,15-16H2,1H3
• InChIKey: JRAAJAYKYPIBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.558291
• LogD (pH = 7.4): 3.558291
• Log P: 3.558291
• 摩尔折射率: 103.1738 cm^3
• 极化性: 39.762505 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.42
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8