7-chloro-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-2-methylquinoline-4-carboxamide

• ChemBase ID: 537419
• Molecular Formular: C19H21ClN2O2
• Molecular Mass: 344.83524
• Monoisotopic Mass: 344.1291556
• SMILES: c12c(c(C(=O)NCC(O)(CC=C)CC=C)cc(n1)C)ccc(c2)Cl
• Canonical SMILES: C=CCC(CNC(=O)c1cc(C)nc2c1ccc(c2)Cl)(CC=C)O
• InChI: InChI=1S/C19H21ClN2O2/c1-4-8-19(24,9-5-2)12-21-18(23)16-10-13(3)22-17-11-14(20)6-7-15(16)17/h4-7,10-11,24H,1-2,8-9,12H2,3H3,(H,21,23)
• InChIKey: DJDSFVWHARXYSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-2-methylquinoline-4-carboxamide
• IUPAC Traditional name: 7-chloro-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-2-methylquinoline-4-carboxamide
• Synonyms: N-(2-allyl-2-hydroxy-4-penten-1-yl)-7-chloro-2-methyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.196611
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.273263
• LogD (pH = 7.4): 3.2738795
• Log P: 3.2738874
• Molar Refractivity: 97.0382 cm^3
• Polarizability: 38.27817 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.06
• LOG S: -5.05
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 7