2-[(3-fluorophenyl)methyl]-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]morpholine

• ChemBase编号: 681961
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: C(=O)(N1CC(OCC1)Cc1cc(F)ccc1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C19H18FN5O2/c20-14-5-3-4-13(10-14)11-15-12-25(8-9-27-15)19(26)17-7-2-1-6-16(17)18-21-23-24-22-18/h1-7,10,15H,8-9,11-12H2,(H,21,22,23,24)
• InChIKey: WGEBYRAOEBRRHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]morpholine
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]morpholine
• 别名: 2-(3-fluorobenzyl)-4-[2-(1H-tetrazol-5-yl)benzoyl]morpholine

理论计算性质

JChem

• Acid pKa: 4.133196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3594277
• LogD (pH = 7.4): 0.9464278
• Log P: 2.548901
• 摩尔折射率: 110.6207 cm^3
• 极化性: 36.96177 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.69
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4