N-[(2-methoxyphenyl)methyl]-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-propylacetamide

• ChemBase编号: 362994
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N(Cc1c(OC)cccc1)CCC
• Canonical SMILES: CCCN(C(=O)Cc1n[nH]c(=O)[nH]1)Cc1ccccc1OC
• InChI: InChI=1S/C15H20N4O3/c1-3-8-19(10-11-6-4-5-7-12(11)22-2)14(20)9-13-16-15(21)18-17-13/h4-7H,3,8-10H2,1-2H3,(H2,16,17,18,21)
• InChIKey: UHTNXEGFRACXAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-propylacetamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-N-propylacetamide
• 别名: N-(2-methoxybenzyl)-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 8.467206
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4184788
• LogD (pH = 7.4): 1.3860047
• Log P: 1.4189117
• 摩尔折射率: 81.4737 cm^3
• 极化性: 31.16642 Å^3
• 极化表面积: 83.03 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: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.13
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 7