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

• ChemBase编号: 440203
• 分子式: C17H19ClN4O4
• 平均质量: 378.81016
• 单一同位素质量: 378.10948279
• SMILES: c12c(OCC(=O)N1)c(cc(c2)NC(=O)NCCCc1c(onc1C)C)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)c2c(c1)NC(=O)CO2)NCCCc1c(C)noc1C
• InChI: InChI=1S/C17H19ClN4O4/c1-9-12(10(2)26-22-9)4-3-5-19-17(24)20-11-6-13(18)16-14(7-11)21-15(23)8-25-16/h6-7H,3-5,8H2,1-2H3,(H,21,23)(H2,19,20,24)
• InChIKey: XNONQBVUFPENNA-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-[3-(dimethyl-1,2-oxazol-4-yl)propyl]urea
• IUPAC传统名: 1-(8-chloro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-[3-(dimethyl-1,2-oxazol-4-yl)propyl]urea
• 别名: N-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-[3-(3,5-dimethylisoxazol-4-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.357834
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6396246
• LogD (pH = 7.4): 1.6396333
• Log P: 1.6396794
• 摩尔折射率: 99.2181 cm^3
• 极化性: 35.996655 Å^3
• 极化表面积: 105.49 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: 2.49
• LOG S: -4.09
• 极化表面积: 105.49 Å^2
• 可自由旋转的化学键: 5