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

• ChemBase编号: 668170
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n1(nnnc1)C(C(=O)NCc1c(N2CCOCC2)nccc1)c1ccccc1
• Canonical SMILES: O=C(C(n1cnnn1)c1ccccc1)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C19H21N7O2/c27-19(17(26-14-22-23-24-26)15-5-2-1-3-6-15)21-13-16-7-4-8-20-18(16)25-9-11-28-12-10-25/h1-8,14,17H,9-13H2,(H,21,27)
• InChIKey: YDNDJFXTNGSZGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.627227
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.50900024
• LogD (pH = 7.4): 1.1526731
• Log P: 1.1746595
• 摩尔折射率: 116.9683 cm^3
• 极化性: 38.910976 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: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.3
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6