N-cyclohexyl-3-[(8-fluoro-4-oxo-1,4-dihydroquinolin-3-yl)formamido]propanamide

• ChemBase编号: 426433
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C19H22FN3O3/c20-15-8-4-7-13-17(15)22-11-14(18(13)25)19(26)21-10-9-16(24)23-12-5-2-1-3-6-12/h4,7-8,11-12H,1-3,5-6,9-10H2,(H,21,26)(H,22,25)(H,23,24)
• InChIKey: MKCNAMYLDJHZDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[(8-fluoro-4-oxo-1,4-dihydroquinolin-3-yl)formamido]propanamide
• IUPAC传统名: N-cyclohexyl-3-[(8-fluoro-4-oxo-1H-quinolin-3-yl)formamido]propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.153159
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.018531
• LogD (pH = 7.4): 1.6224545
• Log P: 2.0276084
• 摩尔折射率: 96.5454 cm^3
• 极化性: 35.898582 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.58
• LOG S: -4.02
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 5