1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

• ChemBase编号: 832751
• 分子式: C18H19FN4O2S
• 平均质量: 374.4324632
• 单一同位素质量: 374.12127509
• SMILES: c12nc(sc1CCCC2NC(=O)Nc1c2NC(=O)CCc2cc(c1)F)C
• Canonical SMILES: O=C(Nc1cc(F)cc2c1NC(=O)CC2)NC1CCCc2c1nc(s2)C
• InChI: InChI=1S/C18H19FN4O2S/c1-9-20-17-12(3-2-4-14(17)26-9)21-18(25)22-13-8-11(19)7-10-5-6-15(24)23-16(10)13/h7-8,12H,2-6H2,1H3,(H,23,24)(H2,21,22,25)
• InChIKey: DSKOJWJGAVMDJL-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-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
• IUPAC传统名: 1-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
• 别名: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-N'-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.937497
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6457016
• LogD (pH = 7.4): 2.64834
• Log P: 2.6483858
• 摩尔折射率: 98.7732 cm^3
• 极化性: 35.956726 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.08
• LOG S: -4.56
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 2