2-{4-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetyl]morpholin-3-yl}-N-(6-methylpyridin-3-yl)acetamide

• ChemBase编号: 343362
• 分子式: C16H21N7O3
• 平均质量: 359.38304
• 单一同位素质量: 359.17058757
• SMILES: n1(nnnc1C)CC(=O)N1C(CC(=O)Nc2cnc(cc2)C)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)Cn1nnnc1C)Nc1ccc(nc1)C
• InChI: InChI=1S/C16H21N7O3/c1-11-3-4-13(8-17-11)18-15(24)7-14-10-26-6-5-22(14)16(25)9-23-12(2)19-20-21-23/h3-4,8,14H,5-7,9-10H2,1-2H3,(H,18,24)
• InChIKey: DNNNCZQKPDMHHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetyl]morpholin-3-yl}-N-(6-methylpyridin-3-yl)acetamide
• IUPAC传统名: 2-{4-[2-(5-methyl-1,2,3,4-tetrazol-1-yl)acetyl]morpholin-3-yl}-N-(6-methylpyridin-3-yl)acetamide
• 别名: N-(6-methyl-3-pyridinyl)-2-{4-[(5-methyl-1H-tetrazol-1-yl)acetyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.935725
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6162355
• LogD (pH = 7.4): -1.5032369
• Log P: -1.5015684
• 摩尔折射率: 105.9161 cm^3
• 极化性: 34.847218 Å^3
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.64
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 5