8-chloro-N-[(1-hydroxycyclohexyl)methyl]quinoline-2-carboxamide

• ChemBase ID: 834359
• Molecular Formular: C17H19ClN2O2
• Molecular Mass: 318.79796
• Monoisotopic Mass: 318.11350554
• SMILES: n1c2c(Cl)cccc2ccc1C(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(c1ccc2c(n1)c(Cl)ccc2)NCC1(O)CCCCC1
• InChI: InChI=1S/C17H19ClN2O2/c18-13-6-4-5-12-7-8-14(20-15(12)13)16(21)19-11-17(22)9-2-1-3-10-17/h4-8,22H,1-3,9-11H2,(H,19,21)
• InChIKey: ICDHKHVPXGYHLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-N-[(1-hydroxycyclohexyl)methyl]quinoline-2-carboxamide
• IUPAC Traditional name: 8-chloro-N-[(1-hydroxycyclohexyl)methyl]quinoline-2-carboxamide
• Synonyms: 8-chloro-N-[(1-hydroxycyclohexyl)methyl]quinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.289512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.228049
• LogD (pH = 7.4): 3.228049
• Log P: 3.228049
• Molar Refractivity: 85.5833 cm^3
• Polarizability: 34.448906 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -3.62
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3