N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 689434
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: O=C(N(Cc1snnc1C)C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C15H15N5O2S/c1-10-13(23-18-17-10)7-19(2)14(21)8-20-9-16-12-6-4-3-5-11(12)15(20)22/h3-6,9H,7-8H2,1-2H3
• InChIKey: TUORMYOJAQUPHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.21676
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.64269096
• LogD (pH = 7.4): 0.64381665
• Log P: 0.643831
• 摩尔折射率: 88.7825 cm^3
• 极化性: 31.927563 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.26
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4