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

• ChemBase编号: 619857
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n1(c(nnn1)CNC(=O)C(N1CCOCC1)c1cnccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C19H21N7O2/c27-19(18(15-5-4-8-20-13-15)25-9-11-28-12-10-25)21-14-17-22-23-24-26(17)16-6-2-1-3-7-16/h1-8,13,18H,9-12,14H2,(H,21,27)
• InChIKey: WEABQGUPVZHHCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.530731
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.35886255
• LogD (pH = 7.4): 0.4193791
• Log P: 0.42020667
• 摩尔折射率: 104.9416 cm^3
• 极化性: 39.947914 Å^3
• 极化表面积: 98.06 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: 7
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.49
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6