2-(3,4-dimethoxyphenyl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 660929
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C17H24N4O3/c1-12(2)21-11-18-19-16(21)10-20(3)17(22)9-13-6-7-14(23-4)15(8-13)24-5/h6-8,11-12H,9-10H2,1-5H3
• InChIKey: AAPCXUFJXASMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-(3,4-dimethoxyphenyl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6517257
• LogD (pH = 7.4): 0.65183663
• Log P: 0.651838
• 摩尔折射率: 93.0823 cm^3
• 极化性: 34.93052 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.47
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7