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

• ChemBase编号: 719674
• 分子式: C15H17ClN6O3
• 平均质量: 364.78688
• 单一同位素质量: 364.10506611
• SMILES: c12c(OCC(=O)N1)c(cc(c2)NC(=O)NCc1n(cnn1)CCC)Cl
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1cc(Cl)c2c(c1)NC(=O)CO2
• InChI: InChI=1S/C15H17ClN6O3/c1-2-3-22-8-18-21-12(22)6-17-15(24)19-9-4-10(16)14-11(5-9)20-13(23)7-25-14/h4-5,8H,2-3,6-7H2,1H3,(H,20,23)(H2,17,19,24)
• InChIKey: BBXOEAPZIWJAOD-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-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea
• IUPAC传统名: 1-(8-chloro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]urea
• 别名: N-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.357464
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.3081048
• LogD (pH = 7.4): 0.30817682
• Log P: 0.3082238
• 摩尔折射率: 95.3462 cm^3
• 极化性: 34.20181 Å^3
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.46
• LOG S: -3.11
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 5