N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}oxane-2-carboxamide

• ChemBase编号: 352398
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(c(nc([nH]1)CNC(=O)C1OCCCC1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)C1CCCCO1
• InChI: InChI=1S/C21H21FN4O2/c22-15-7-5-6-14(12-15)19-20(16-8-1-3-10-23-16)26-18(25-19)13-24-21(27)17-9-2-4-11-28-17/h1,3,5-8,10,12,17H,2,4,9,11,13H2,(H,24,27)(H,25,26)
• InChIKey: QEALXKBVEPETIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}oxane-2-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}oxane-2-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.899266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.644779
• LogD (pH = 7.4): 2.6714668
• Log P: 2.67194
• 摩尔折射率: 102.0631 cm^3
• 极化性: 41.853306 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.13
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5