N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 533578
• 分子式: C13H18N6O3
• 平均质量: 306.32042
• 单一同位素质量: 306.14403847
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCO1)Cc1nonc1C
• InChI: InChI=1S/C13H18N6O3/c1-9-11(16-22-15-9)7-18(2)13(20)12-8-19(17-14-12)6-10-4-3-5-21-10/h8,10H,3-7H2,1-2H3
• InChIKey: MNQDAPGYKBPTCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.35117784
• LogD (pH = 7.4): -0.35117772
• Log P: -0.35117772
• 摩尔折射率: 89.1254 cm^3
• 极化性: 28.539024 Å^3
• 极化表面积: 99.17 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: 0
• Log P: -2.4
• LOG S: -0.69
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 5