N-ethyl-2-{5-[morpholin-4-yl(phenyl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase编号: 749847
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(n(nnn1)CC(=O)NCC)C(N1CCOCC1)c1ccccc1
• Canonical SMILES: CCNC(=O)Cn1nnnc1C(c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C16H22N6O2/c1-2-17-14(23)12-22-16(18-19-20-22)15(13-6-4-3-5-7-13)21-8-10-24-11-9-21/h3-7,15H,2,8-12H2,1H3,(H,17,23)
• InChIKey: LUKCEBYQJMVLPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{5-[morpholin-4-yl(phenyl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{5-[morpholin-4-yl(phenyl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-ethyl-2-{5-[4-morpholinyl(phenyl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.115327
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3170407
• LogD (pH = 7.4): 0.3364751
• Log P: 0.3367286
• 摩尔折射率: 102.3888 cm^3
• 极化性: 34.282337 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.95
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6