N-cyclopropyl-N-({4-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)pyridine-2-carboxamide

• ChemBase编号: 481407
• 分子式: C24H23FN2O2
• 平均质量: 390.4500232
• 单一同位素质量: 390.17435621
• SMILES: N(C(=O)c1ncccc1)(C1CC1)Cc1ccc(cc1)OCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1ccc(cc1)CN(C(=O)c1ccccn1)C1CC1
• InChI: InChI=1S/C24H23FN2O2/c25-20-8-4-18(5-9-20)14-16-29-22-12-6-19(7-13-22)17-27(21-10-11-21)24(28)23-3-1-2-15-26-23/h1-9,12-13,15,21H,10-11,14,16-17H2
• InChIKey: WUNVHJBZGRLOID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({4-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({4-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-{4-[2-(4-fluorophenyl)ethoxy]benzyl}-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6276035
• LogD (pH = 7.4): 4.627619
• Log P: 4.627619
• 摩尔折射率: 110.2719 cm^3
• 极化性: 42.021828 Å^3
• 极化表面积: 42.43 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: 4.2
• LOG S: -5.81
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8