1-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea

• ChemBase编号: 832896
• 分子式: C15H16ClN5O4
• 平均质量: 365.77164
• 单一同位素质量: 365.0890817
• SMILES: n1c(onc1C)C(NC(=O)Nc1cc2c(OCC(=O)N2)c(c1)Cl)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)Nc1cc(Cl)c2c(c1)NC(=O)CO2
• InChI: InChI=1S/C15H16ClN5O4/c1-3-10(14-17-7(2)21-25-14)20-15(23)18-8-4-9(16)13-11(5-8)19-12(22)6-24-13/h4-5,10H,3,6H2,1-2H3,(H,19,22)(H2,18,20,23)
• InChIKey: QJWLPTNBMRYQQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea
• IUPAC传统名: 1-(8-chloro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea
• 别名: N-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.357251
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9249619
• LogD (pH = 7.4): 1.9249163
• Log P: 1.9249625
• 摩尔折射率: 92.2643 cm^3
• 极化性: 33.435417 Å^3
• 极化表面积: 118.38 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: 6
• 质子供体: 3
• Log P: 1.65
• LOG S: -3.28
• 极化表面积: 118.38 Å^2
• 可自由旋转的化学键: 4