N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 737995
• 分子式: C26H27FN2O3
• 平均质量: 434.5025832
• 单一同位素质量: 434.20057095
• SMILES: N(C(=O)c1ncccc1)(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: Fc1ccccc1CCOc1cccc(c1)CN(C(=O)c1ccccn1)CC1CCCO1
• InChI: InChI=1S/C26H27FN2O3/c27-24-11-2-1-8-21(24)13-16-32-22-9-5-7-20(17-22)18-29(19-23-10-6-15-31-23)26(30)25-12-3-4-14-28-25/h1-5,7-9,11-12,14,17,23H,6,10,13,15-16,18-19H2
• InChIKey: IWAPUXYPLHQAKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.580628
• LogD (pH = 7.4): 4.580643
• Log P: 4.580643
• 摩尔折射率: 121.3154 cm^3
• 极化性: 46.4044 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 4.58
• LOG S: -5.75
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9