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

• ChemBase编号: 338340
• 分子式: C18H19FN4O2S
• 平均质量: 374.4324632
• 单一同位素质量: 374.12127509
• SMILES: c1(nc(cs1)CNC(=O)C1c2c(NC(=O)C1)cc(cc2)F)N1CCCC1
• Canonical SMILES: O=C1Nc2cc(F)ccc2C(C1)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H19FN4O2S/c19-11-3-4-13-14(8-16(24)22-15(13)7-11)17(25)20-9-12-10-26-18(21-12)23-5-1-2-6-23/h3-4,7,10,14H,1-2,5-6,8-9H2,(H,20,25)(H,22,24)
• InChIKey: AFNLNPCBIZEUEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 7-fluoro-2-oxo-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.788486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9612492
• LogD (pH = 7.4): 1.9616215
• Log P: 1.9616278
• 摩尔折射率: 98.1028 cm^3
• 极化性: 36.11708 Å^3
• 极化表面积: 74.33 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: 0.52
• LOG S: -2.37
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4