N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 846034
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: n1(c2cc(C(=O)NCC3(c4cc(F)ccc4)CCOCC3)ccc2)cnnc1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C21H21FN4O2/c22-18-5-2-4-17(12-18)21(7-9-28-10-8-21)13-23-20(27)16-3-1-6-19(11-16)26-14-24-25-15-26/h1-6,11-12,14-15H,7-10,13H2,(H,23,27)
• InChIKey: FPNRNUMQNAYDDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.218639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9264326
• LogD (pH = 7.4): 1.9265668
• Log P: 1.9265686
• 摩尔折射率: 116.2007 cm^3
• 极化性: 39.636723 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.85
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5