2-{[(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)amino]methyl}-6-fluoroquinolin-4-ol

• ChemBase编号: 740352
• 分子式: C18H18FN3OS
• 平均质量: 343.4184232
• 单一同位素质量: 343.11546143
• SMILES: n1c(sc2c1CCC2)CCNCc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C18H18FN3OS/c19-11-4-5-14-13(8-11)16(23)9-12(21-14)10-20-7-6-18-22-15-2-1-3-17(15)24-18/h4-5,8-9,20H,1-3,6-7,10H2,(H,21,23)
• InChIKey: XVKHRTZJGRUPKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)amino]methyl}-6-fluoroquinolin-4-ol
• IUPAC传统名: 2-{[(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)amino]methyl}-6-fluoroquinolin-4-ol
• 别名: 2-({[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]amino}methyl)-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.080938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8130798
• LogD (pH = 7.4): 2.5283792
• Log P: 3.3173437
• 摩尔折射率: 91.1453 cm^3
• 极化性: 36.16484 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.24
• LOG S: -4.32
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5