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

• ChemBase编号: 520776
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N(Cc1ccc(F)cc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1ccccc1c1nc[nH]n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O2/c1-27-12-4-11-25(13-15-7-9-16(21)10-8-15)20(26)18-6-3-2-5-17(18)19-22-14-23-24-19/h2-3,5-10,14H,4,11-13H2,1H3,(H,22,23,24)
• InChIKey: CMDPFEDDUXMVFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-(4-fluorobenzyl)-N-(3-methoxypropyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.822967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0384517
• LogD (pH = 7.4): 3.0228994
• Log P: 3.0386934
• 摩尔折射率: 113.9403 cm^3
• 极化性: 38.520164 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.11
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8