N-cyclopropyl-2-fluoro-N-{[3-(oxan-2-ylmethoxy)phenyl]methyl}benzamide

• ChemBase编号: 570817
• 分子式: C23H26FNO3
• 平均质量: 383.4558432
• 单一同位素质量: 383.18967192
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCC2OCCCC2)ccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C(=O)N(C1CC1)Cc1cccc(c1)OCC1CCCCO1
• InChI: InChI=1S/C23H26FNO3/c24-22-10-2-1-9-21(22)23(26)25(18-11-12-18)15-17-6-5-8-19(14-17)28-16-20-7-3-4-13-27-20/h1-2,5-6,8-10,14,18,20H,3-4,7,11-13,15-16H2
• InChIKey: RVXNRAWCEYRLBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3094645
• LogD (pH = 7.4): 4.3094645
• Log P: 4.3094645
• 摩尔折射率: 106.2889 cm^3
• 极化性: 40.738663 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 4.08
• LOG S: -5.07
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7