N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 549694
• 分子式: C17H21N7O3
• 平均质量: 371.39374
• 单一同位素质量: 371.17058757
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCN1CCOCC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H21N7O3/c1-22(11-13-2-3-14-15(10-13)20-27-19-14)17(25)16-12-24(21-18-16)5-4-23-6-8-26-9-7-23/h2-3,10,12H,4-9,11H2,1H3
• InChIKey: QJHOTPCIVMIKLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-[2-(morpholin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-1-[2-(4-morpholinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.36398718
• LogD (pH = 7.4): 0.53811854
• Log P: 0.57871264
• 摩尔折射率: 109.6012 cm^3
• 极化性: 37.53343 Å^3
• 极化表面积: 102.41 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: 9
• 质子供体: 0
• Log P: 0.32
• LOG S: 0.2
• 极化表面积: 102.41 Å^2
• 可自由旋转的化学键: 6