1-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]urea

• ChemBase编号: 559263
• 分子式: C17H21FN6O3
• 平均质量: 376.3854432
• 单一同位素质量: 376.16591678
• SMILES: c1(ncnn1C)C(NC(=O)Nc1cc2c(OCC(=O)N2)c(c1)F)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1cc(F)c2c(c1)NC(=O)CO2)C
• InChI: InChI=1S/C17H21FN6O3/c1-9(2)4-13(16-19-8-20-24(16)3)23-17(26)21-10-5-11(18)15-12(6-10)22-14(25)7-27-15/h5-6,8-9,13H,4,7H2,1-3H3,(H,22,25)(H2,21,23,26)
• InChIKey: IHEUBYBKQIZSIN-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-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]urea
• IUPAC传统名: 1-(8-fluoro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea
• 别名: N-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]urea

理论计算性质

JChem

• 极化性: 35.645264 Å^3
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.257074
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3869694
• LogD (pH = 7.4): 1.3869534
• Log P: 1.3870112
• 摩尔折射率: 109.6625 cm^3

Provided by Chembridge

• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.35