2-amino-4-[4-ethoxy-3-(hydroxymethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 785159
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(c(c2cc(c(cc2)OCC)CO)c2c(nc1N)CCCC2)C#N
• Canonical SMILES: CCOc1ccc(cc1CO)c1c(C#N)c(N)nc2c1CCCC2
• InChI: InChI=1S/C19H21N3O2/c1-2-24-17-8-7-12(9-13(17)11-23)18-14-5-3-4-6-16(14)22-19(21)15(18)10-20/h7-9,23H,2-6,11H2,1H3,(H2,21,22)
• InChIKey: JKVKJDRKGFZVSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[4-ethoxy-3-(hydroxymethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[4-ethoxy-3-(hydroxymethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2-amino-4-[4-ethoxy-3-(hydroxymethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.622094
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7396152
• LogD (pH = 7.4): 2.7818174
• Log P: 2.7823837
• Molar Refractivity: 94.8589 cm^3
• Polarizability: 36.650402 Å^3
• Polar Surface Area: 92.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.68
• LOG S: -4.97
• Polar Surface Area: 92.16 Å^2
• Rotatable Bonds: 4