2-[3-(methoxymethyl)-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 495216
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: n1(c(=O)n(nc1COC)CC(=O)N(Cc1nccs1)C)c1ccccc1
• Canonical SMILES: COCc1nn(c(=O)n1c1ccccc1)CC(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C17H19N5O3S/c1-20(10-15-18-8-9-26-15)16(23)11-21-17(24)22(14(19-21)12-25-2)13-6-4-3-5-7-13/h3-9H,10-12H2,1-2H3
• InChIKey: MGUOFRDHKLLRKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(methoxymethyl)-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(methoxymethyl)-5-oxo-4-phenyl-1,2,4-triazol-1-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-[3-(methoxymethyl)-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.539827
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9459621
• LogD (pH = 7.4): 0.94615334
• Log P: 0.9461558
• 摩尔折射率: 96.0382 cm^3
• 极化性: 36.74547 Å^3
• 极化表面积: 78.34 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: 0.08
• LOG S: -3.3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 7