1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea

• ChemBase编号: 759889
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: N1(c2cc(NC(=O)NC(Cn3ncnc3)C)ccc2OCC1=O)CC
• Canonical SMILES: CCN1C(=O)COc2c1cc(cc2)NC(=O)NC(Cn1cncn1)C
• InChI: InChI=1S/C16H20N6O3/c1-3-22-13-6-12(4-5-14(13)25-8-15(22)23)20-16(24)19-11(2)7-21-10-17-9-18-21/h4-6,9-11H,3,7-8H2,1-2H3,(H2,19,20,24)
• InChIKey: KOYHDSSIGCNPPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea
• IUPAC传统名: 1-(4-ethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
• 别名: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.830124
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.062727146
• LogD (pH = 7.4): 0.062962025
• Log P: 0.06296518
• 摩尔折射率: 103.7113 cm^3
• 极化性: 34.137383 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 0.32
• LOG S: -3.29
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5