N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-5-yloxy)aniline

• ChemBase编号: 333332
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: n1c([nH]nn1)Oc1ccc(NCC2(c3ccc(cc3)F)COCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)CNc1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C18H18FN5O2/c19-14-3-1-13(2-4-14)18(9-10-25-12-18)11-20-15-5-7-16(8-6-15)26-17-21-23-24-22-17/h1-8,20H,9-12H2,(H,21,22,23,24)
• InChIKey: SCGZJSOFKXDBMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-5-yloxy)aniline
• IUPAC传统名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-5-yloxy)aniline
• 别名: N-{[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}-4-(1H-tetrazol-5-yloxy)aniline

理论计算性质

JChem

• Acid pKa: 1.54918
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2902532
• LogD (pH = 7.4): 1.0673916
• Log P: 1.5906329
• 摩尔折射率: 97.4745 cm^3
• 极化性: 35.266697 Å^3
• 极化表面积: 84.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.87
• 极化表面积: 84.95 Å^2
• 可自由旋转的化学键: 6