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

• ChemBase编号: 415023
• 分子式: C18H20FN3O2S
• 平均质量: 361.4337032
• 单一同位素质量: 361.12602612
• SMILES: C1(C(=O)N(Cc2nc(sc2)C(C)C)C)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N(Cc1csc(n1)C(C)C)C)F
• InChI: InChI=1S/C18H20FN3O2S/c1-10(2)17-20-12(9-25-17)8-22(3)18(24)14-7-16(23)21-15-5-4-11(19)6-13(14)15/h4-6,9-10,14H,7-8H2,1-3H3,(H,21,23)
• InChIKey: BQJQRPYDPSXFLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.353205
• LogD (pH = 7.4): 2.353792
• Log P: 2.3537996
• 摩尔折射率: 95.1987 cm^3
• 极化性: 35.595856 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.75
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4