N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-cyclohexylethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 559323
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCC1CCCCC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H24N6O2/c1-24(12-15-7-8-16-17(11-15)22-27-21-16)19(26)18-13-25(23-20-18)10-9-14-5-3-2-4-6-14/h7-8,11,13-14H,2-6,9-10,12H2,1H3
• InChIKey: ABYJSUARGJGRQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-cyclohexylethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-cyclohexylethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(2-cyclohexylethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2594666
• LogD (pH = 7.4): 3.259467
• Log P: 3.259467
• 摩尔折射率: 112.9306 cm^3
• 极化性: 38.95579 Å^3
• 极化表面积: 89.94 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: 0
• Log P: 3.38
• LOG S: -3.68
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6