N-cyclohexyl-6-fluoro-2-oxo-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 825921
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: C(=O)(C1c2c(NC(=O)C1)ccc(c2)F)N(Cc1ccncc1)C1CCCCC1
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N(C1CCCCC1)Cc1ccncc1)F
• InChI: InChI=1S/C22H24FN3O2/c23-16-6-7-20-18(12-16)19(13-21(27)25-20)22(28)26(17-4-2-1-3-5-17)14-15-8-10-24-11-9-15/h6-12,17,19H,1-5,13-14H2,(H,25,27)
• InChIKey: NANVNAMNWQNNTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-6-fluoro-2-oxo-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-cyclohexyl-6-fluoro-2-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-cyclohexyl-6-fluoro-2-oxo-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.933332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7189455
• LogD (pH = 7.4): 2.8269265
• Log P: 2.828546
• 摩尔折射率: 105.7277 cm^3
• 极化性: 39.89016 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: 2.71
• LOG S: -3.0
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4