2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide

• ChemBase编号: 395136
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: n1c([nH]nc1CC)SCC(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C16H18N6O2S/c1-3-12-19-16(21-20-12)25-9-14(23)22(2)8-13-17-11-7-5-4-6-10(11)15(24)18-13/h4-7H,3,8-9H2,1-2H3,(H,17,18,24)(H,19,20,21)
• InChIKey: UESIQSDVTPVVSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.229474
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.335683
• LogD (pH = 7.4): 1.2785954
• Log P: 1.3368765
• 摩尔折射率: 99.0816 cm^3
• 极化性: 35.8101 Å^3
• 极化表面积: 103.34 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: 2
• Log P: 1.19
• LOG S: -2.83
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 6