N-(3-hydroxypropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase ID: 657919
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: c1(C(=O)N(C/C=C/c2ccccc2)CCCO)cc2c(nc1)CCCC2
• Canonical SMILES: OCCCN(C(=O)c1cnc2c(c1)CCCC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c25-15-7-14-24(13-6-10-18-8-2-1-3-9-18)22(26)20-16-19-11-4-5-12-21(19)23-17-20/h1-3,6,8-10,16-17,25H,4-5,7,11-15H2/b10-6+
• InChIKey: HIKACUZPGJYADX-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-(3-hydroxypropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-(3-hydroxypropyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0413458
• LogD (pH = 7.4): 3.0834167
• Log P: 3.0839825
• Molar Refractivity: 105.9202 cm^3
• Polarizability: 39.845753 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -4.25
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 7