N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 404651
• 分子式: C18H20FN3O2S
• 平均质量: 361.4337032
• 单一同位素质量: 361.12602612
• SMILES: n1c(csc1CNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)C(C)(C)C
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1scc(n1)C(C)(C)C)F
• InChI: InChI=1S/C18H20FN3O2S/c1-18(2,3)14-9-25-16(22-14)8-20-17(24)12-7-15(23)21-13-5-4-10(19)6-11(12)13/h4-6,9,12H,7-8H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: LOZDDMVSLVRXBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.51258
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6860483
• LogD (pH = 7.4): 2.6861336
• Log P: 2.6861377
• 摩尔折射率: 94.803 cm^3
• 极化性: 35.595722 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.81
• LOG S: -4.24
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4