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

• ChemBase编号: 358136
• 分子式: C16H17FN4O3S
• 平均质量: 364.3945832
• 单一同位素质量: 364.10053964
• SMILES: c12c(OCC(=O)N1)c(cc(c2)NC(=O)NCCCc1nc(cs1)C)F
• Canonical SMILES: O=C(Nc1cc(F)c2c(c1)NC(=O)CO2)NCCCc1scc(n1)C
• InChI: InChI=1S/C16H17FN4O3S/c1-9-8-25-14(19-9)3-2-4-18-16(23)20-10-5-11(17)15-12(6-10)21-13(22)7-24-15/h5-6,8H,2-4,7H2,1H3,(H,21,22)(H2,18,20,23)
• InChIKey: PJNCZRXULIYQRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 2.44
• LOG S: -3.94

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.257789
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1383252
• LogD (pH = 7.4): 1.1385721
• Log P: 1.1386333
• 摩尔折射率: 92.6718 cm^3
• 极化性: 33.828037 Å^3
• 极化表面积: 92.35 Å^2