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

• ChemBase编号: 458828
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCCSc1n(cnn1)C
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCCSc1nncn1C
• InChI: InChI=1S/C15H16N6O2S/c1-20-10-18-19-15(20)24-7-6-16-13(22)8-21-9-17-12-5-3-2-4-11(12)14(21)23/h2-5,9-10H,6-8H2,1H3,(H,16,22)
• InChIKey: QONYNMBDYVCHIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.583898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15888073
• LogD (pH = 7.4): -0.15762447
• Log P: -0.1576084
• 摩尔折射率: 95.1917 cm^3
• 极化性: 33.98809 Å^3
• 极化表面积: 92.48 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: 0.08
• LOG S: -3.09
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 6