1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase编号: 339368
• 分子式: C18H20FN5O2S
• 平均质量: 389.4471032
• 单一同位素质量: 389.13217413
• SMILES: c1(nc(cs1)CNC(=O)Nc1c2NC(=O)CCc2cc(c1)F)N1CCCC1
• Canonical SMILES: O=C(Nc1cc(F)cc2c1NC(=O)CC2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H20FN5O2S/c19-12-7-11-3-4-15(25)23-16(11)14(8-12)22-17(26)20-9-13-10-27-18(21-13)24-5-1-2-6-24/h7-8,10H,1-6,9H2,(H,23,25)(H2,20,22,26)
• InChIKey: ZXJAJKYXVHZKTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.951279
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4496129
• LogD (pH = 7.4): 2.4499745
• Log P: 2.4499907
• 摩尔折射率: 103.5804 cm^3
• 极化性: 37.266766 Å^3
• 极化表面积: 86.36 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: 3
• 质子供体: 3
• Log P: 1.7
• LOG S: -3.49
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 4