1-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-3-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}urea

• ChemBase编号: 709852
• 分子式: C16H16FN5O2S
• 平均质量: 361.3939432
• 单一同位素质量: 361.100874
• SMILES: c12nc(cn1CCS2)CNC(=O)Nc1c2NC(=O)CCc2cc(c1)F
• Canonical SMILES: O=C(Nc1cc(F)cc2c1NC(=O)CC2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H16FN5O2S/c17-10-5-9-1-2-13(23)21-14(9)12(6-10)20-15(24)18-7-11-8-22-3-4-25-16(22)19-11/h5-6,8H,1-4,7H2,(H,21,23)(H2,18,20,24)
• InChIKey: YQGRHNRYOYGXAL-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-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}urea
• IUPAC传统名: 1-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-3-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}urea
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-N'-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)urea

理论计算性质

JChem

• Acid pKa: 11.951211
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.537599
• LogD (pH = 7.4): 1.5790019
• Log P: 1.5795695
• 摩尔折射率: 95.247 cm^3
• 极化性: 34.458454 Å^3
• 极化表面积: 88.05 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: 3
• 质子供体: 3
• Log P: 1.26
• LOG S: -2.91
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 3