4-[1-ethyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-6-fluoro-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 742807
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: n1c(n(nc1C1CCOCC1)CC)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: CCn1nc(nc1C1CC(=O)Nc2c1cc(F)cc2)C1CCOCC1
• InChI: InChI=1S/C18H21FN4O2/c1-2-23-18(21-17(22-23)11-5-7-25-8-6-11)14-10-16(24)20-15-4-3-12(19)9-13(14)15/h3-4,9,11,14H,2,5-8,10H2,1H3,(H,20,24)
• InChIKey: KCZCPAGLOFKZLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-ethyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-6-fluoro-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[2-ethyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-6-fluoro-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[1-ethyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-6-fluoro-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.951861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2050772
• LogD (pH = 7.4): 2.2051141
• Log P: 2.2051148
• 摩尔折射率: 104.6984 cm^3
• 极化性: 34.255756 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.93
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3