N-cyclopentyl-6-fluoro-2-oxo-N-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 331914
• 分子式: C20H21FN2O2S
• 平均质量: 372.4563432
• 单一同位素质量: 372.13077714
• SMILES: C(=O)(C1c2c(NC(=O)C1)ccc(c2)F)N(Cc1cscc1)C1CCCC1
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N(C1CCCC1)Cc1ccsc1)F
• InChI: InChI=1S/C20H21FN2O2S/c21-14-5-6-18-16(9-14)17(10-19(24)22-18)20(25)23(15-3-1-2-4-15)11-13-7-8-26-12-13/h5-9,12,15,17H,1-4,10-11H2,(H,22,24)
• InChIKey: PIIXPPSQULGOKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-fluoro-2-oxo-N-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-cyclopentyl-6-fluoro-2-oxo-N-(thiophen-3-ylmethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-cyclopentyl-6-fluoro-2-oxo-N-(3-thienylmethyl)-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.933332
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3820918
• LogD (pH = 7.4): 3.3820915
• Log P: 3.3820918
• 摩尔折射率: 100.3894 cm^3
• 极化性: 37.628593 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.74
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4