2-methoxy-N-{3-[1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]phenyl}acetamide

• ChemBase编号: 703576
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)OC)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1nc(nn1c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H20N4O3/c1-13-20-19(23(22-13)16-7-9-17(26-3)10-8-16)14-5-4-6-15(11-14)21-18(24)12-25-2/h4-11H,12H2,1-3H3,(H,21,24)
• InChIKey: KVERFRLVJWOICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{3-[1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]phenyl}acetamide
• IUPAC传统名: 2-methoxy-N-{3-[2-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]phenyl}acetamide
• 别名: 2-methoxy-N-{3-[1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.760724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7924998
• LogD (pH = 7.4): 2.7925313
• Log P: 2.7925334
• 摩尔折射率: 111.0994 cm^3
• 极化性: 38.47737 Å^3
• 极化表面积: 78.27 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6