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

• ChemBase编号: 318794
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C16H18N6O3/c1-11-14(19-25-18-11)9-21(2)16(23)15-10-22(20-17-15)8-12-4-6-13(24-3)7-5-12/h4-7,10H,8-9H2,1-3H3
• InChIKey: QVBUKJLPXRLBSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.12

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.797035
• LogD (pH = 7.4): 0.7970351
• Log P: 0.7970351
• 摩尔折射率: 101.9465 cm^3
• 极化性: 33.23346 Å^3
• 极化表面积: 99.17 Å^2