1-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-methyl-3-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}urea

• ChemBase编号: 596678
• 分子式: C17H19FN4O4
• 平均质量: 362.3555632
• 单一同位素质量: 362.13903333
• SMILES: c12c(OCC(=O)N1)c(cc(NC(=O)N(Cc1noc(c1)C(C)C)C)c2)F
• Canonical SMILES: O=C1COc2c(N1)cc(cc2F)NC(=O)N(Cc1noc(c1)C(C)C)C
• InChI: InChI=1S/C17H19FN4O4/c1-9(2)14-6-11(21-26-14)7-22(3)17(24)19-10-4-12(18)16-13(5-10)20-15(23)8-25-16/h4-6,9H,7-8H2,1-3H3,(H,19,24)(H,20,23)
• InChIKey: UDDPKXFHUVSFRG-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-methyl-3-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}urea
• IUPAC传统名: 1-(8-fluoro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-3-methylurea
• 别名: N'-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(5-isopropylisoxazol-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.25578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5063782
• LogD (pH = 7.4): 1.5063223
• Log P: 1.5063798
• 摩尔折射率: 94.0523 cm^3
• 极化性: 33.877525 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.12
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4