3-{2-oxo-2-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 740403
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: c1([nH]c(=O)[nH]n1)C1N(C(=O)Cn2c(=O)c3c(nc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC1c1n[nH]c(=O)[nH]1)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C16H16N6O3/c23-13(22-7-3-6-12(22)14-18-16(25)20-19-14)8-21-9-17-11-5-2-1-4-10(11)15(21)24/h1-2,4-5,9,12H,3,6-8H2,(H2,18,19,20,25)
• InChIKey: BIVFBGJEUQIESO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{2-oxo-2-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethyl}quinazolin-4-one
• 别名: 3-{2-oxo-2-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-1-pyrrolidinyl]ethyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 8.376304
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17563465
• LogD (pH = 7.4): -0.21414268
• Log P: -0.17396495
• 摩尔折射率: 89.3891 cm^3
• 极化性: 32.656887 Å^3
• 极化表面积: 106.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.24
• LOG S: -1.93
• 极化表面积: 116.74 Å^2
• 可自由旋转的化学键: 3