2-fluoro-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 589044
• 分子式: C28H24F2N2O2
• 平均质量: 458.4991664
• 单一同位素质量: 458.18058446
• SMILES: C(=O)(c1c(F)cccc1)N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)c1ccccc1F)Cc1ccncc1
• InChI: InChI=1S/C28H24F2N2O2/c29-24-10-8-21(9-11-24)14-17-34-25-5-3-4-23(18-25)20-32(19-22-12-15-31-16-13-22)28(33)26-6-1-2-7-27(26)30/h1-13,15-16,18H,14,17,19-20H2
• InChIKey: YNAKBAZWNBGATJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 2-fluoro-N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: 2-fluoro-N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.5337815
• LogD (pH = 7.4): 5.6417594
• Log P: 5.643379
• 摩尔折射率: 128.2617 cm^3
• 极化性: 48.309082 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.82
• LOG S: -6.81
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9