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

• ChemBase编号: 412238
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: n1(c2c(CNC(=O)C3(c4ccc(cc4)F)CCOCC3)cccn2)cncc1
• Canonical SMILES: Fc1ccc(cc1)C1(CCOCC1)C(=O)NCc1cccnc1n1ccnc1
• InChI: InChI=1S/C21H21FN4O2/c22-18-5-3-17(4-6-18)21(7-12-28-13-8-21)20(27)25-14-16-2-1-9-24-19(16)26-11-10-23-15-26/h1-6,9-11,15H,7-8,12-14H2,(H,25,27)
• InChIKey: SBUNVVALAXDZTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.87
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.05

JChem

• 摩尔折射率: 113.6433 cm^3
• 极化性: 39.174736 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.498012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8603159
• LogD (pH = 7.4): 2.287466
• Log P: 2.3113365