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

• ChemBase编号: 847998
• 分子式: C26H27FN2O2
• 平均质量: 418.5031832
• 单一同位素质量: 418.20565633
• SMILES: N(C(=O)C1CCC1)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)C1CCC1)Cc1ccncc1
• InChI: InChI=1S/C26H27FN2O2/c27-24-9-7-20(8-10-24)13-16-31-25-6-1-3-22(17-25)19-29(26(30)23-4-2-5-23)18-21-11-14-28-15-12-21/h1,3,6-12,14-15,17,23H,2,4-5,13,16,18-19H2
• InChIKey: IUWDGXYZPNFSSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.761267
• LogD (pH = 7.4): 4.869248
• Log P: 4.8708677
• 摩尔折射率: 119.375 cm^3
• 极化性: 45.91114 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.1
• LOG S: -4.96
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9