N-cyclopropyl-2-(4-fluorophenyl)-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}acetamide

• ChemBase编号: 515019
• 分子式: C24H28FNO3
• 平均质量: 397.4824232
• 单一同位素质量: 397.20532198
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCC2OCCCC2)ccc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N(C1CC1)Cc1cccc(c1)OCC1CCCCO1
• InChI: InChI=1S/C24H28FNO3/c25-20-9-7-18(8-10-20)15-24(27)26(21-11-12-21)16-19-4-3-6-22(14-19)29-17-23-5-1-2-13-28-23/h3-4,6-10,14,21,23H,1-2,5,11-13,15-17H2
• InChIKey: GCLUHCVUESWSHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(4-fluorophenyl)-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}acetamide
• IUPAC传统名: N-cyclopropyl-2-(4-fluorophenyl)-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}acetamide
• 别名: N-cyclopropyl-2-(4-fluorophenyl)-N-[3-(tetrahydro-2H-pyran-2-ylmethoxy)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2896295
• LogD (pH = 7.4): 4.2896295
• Log P: 4.2896295
• 摩尔折射率: 110.3403 cm^3
• 极化性: 42.78919 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: 3.74
• LOG S: -5.29
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8