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

• ChemBase编号: 565733
• 分子式: C17H20FN5O3
• 平均质量: 361.3708032
• 单一同位素质量: 361.15501775
• SMILES: C(=O)(N(Cc1n(ccn1)C)C(C)C)Nc1cc2c(OCC(=O)N2)c(c1)F
• Canonical SMILES: O=C1COc2c(N1)cc(cc2F)NC(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C17H20FN5O3/c1-10(2)23(8-14-19-4-5-22(14)3)17(25)20-11-6-12(18)16-13(7-11)21-15(24)9-26-16/h4-7,10H,8-9H2,1-3H3,(H,20,25)(H,21,24)
• InChIKey: DAFKKLIYHPLWLO-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-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(propan-2-yl)urea
• IUPAC传统名: 1-(8-fluoro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-isopropyl-3-[(1-methylimidazol-2-yl)methyl]urea
• 别名: N'-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.25507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3770669
• LogD (pH = 7.4): 0.9073855
• Log P: 0.9250614
• 摩尔折射率: 95.3331 cm^3
• 极化性: 34.653805 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.88
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4