8-fluoro-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]quinoline-2-carboxamide

• ChemBase编号: 819373
• 分子式: C19H18FN3OS
• 平均质量: 355.4291232
• 单一同位素质量: 355.11546143
• SMILES: n1c(sc2c1CCCC2)C(NC(=O)c1nc2c(F)cccc2cc1)C
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C19H18FN3OS/c1-11(19-23-14-7-2-3-8-16(14)25-19)21-18(24)15-10-9-12-5-4-6-13(20)17(12)22-15/h4-6,9-11H,2-3,7-8H2,1H3,(H,21,24)
• InChIKey: BWELFGGYMBUIRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.847047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2172203
• LogD (pH = 7.4): 4.217571
• Log P: 4.217575
• 摩尔折射率: 94.4372 cm^3
• 极化性: 36.97233 Å^3
• 极化表面积: 54.88 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: 1
• Log P: 4.3
• LOG S: -5.46
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3