N-[2-(4-fluorophenyl)ethyl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase编号: 372632
• 分子式: C16H21FN6O2
• 平均质量: 348.3753432
• 单一同位素质量: 348.17100216
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN6O2/c17-14-3-1-13(2-4-14)5-6-18-16(24)12-23-15(19-20-21-23)11-22-7-9-25-10-8-22/h1-4H,5-12H2,(H,18,24)
• InChIKey: DLROXFXNIZXQAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.401563
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18437876
• LogD (pH = 7.4): 0.19913602
• Log P: 0.1993275
• 摩尔折射率: 102.8663 cm^3
• 极化性: 34.01615 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.7
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7