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

• ChemBase编号: 548795
• 分子式: C18H21N7O3
• 平均质量: 383.40444
• 单一同位素质量: 383.17058757
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N7O3/c26-17(12-25-16(21-22-23-25)11-24-6-8-27-9-7-24)19-10-15-13-28-18(20-15)14-4-2-1-3-5-14/h1-5,13H,6-12H2,(H,19,26)
• InChIKey: VNNRFLJKFMYOBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.979857
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.1988518
• LogD (pH = 7.4): -0.18409458
• Log P: -0.18390213
• 摩尔折射率: 123.1837 cm^3
• 极化性: 38.72462 Å^3
• 极化表面积: 111.2 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: 8
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.42
• 极化表面积: 111.2 Å^2
• 可自由旋转的化学键: 7