6-fluoro-2-oxo-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 856756
• 分子式: C18H20FN3O2S
• 平均质量: 361.4337032
• 单一同位素质量: 361.12602612
• SMILES: n1c(scc1CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)C(C)C
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCc1csc(n1)C(C)C)F
• InChI: InChI=1S/C18H20FN3O2S/c1-10(2)18-21-12(9-25-18)5-6-20-17(24)14-8-16(23)22-15-4-3-11(19)7-13(14)15/h3-4,7,9-10,14H,5-6,8H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: MLRKIFPQJURJEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-oxo-N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.8194275
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3659513
• LogD (pH = 7.4): 2.367121
• Log P: 2.3671362
• 摩尔折射率: 95.0014 cm^3
• 极化性: 35.59685 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.53
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5