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

• ChemBase ID: 502515
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(c(c2c(nc1N)CCC(C2)C)c1cc(OCCO)ccc1)C#N
• Canonical SMILES: OCCOc1cccc(c1)c1c(C#N)c(N)nc2c1CC(C)CC2
• InChI: InChI=1S/C19H21N3O2/c1-12-5-6-17-15(9-12)18(16(11-20)19(21)22-17)13-3-2-4-14(10-13)24-8-7-23/h2-4,10,12,23H,5-9H2,1H3,(H2,21,22)
• InChIKey: TUOGGZPHQUTFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.760993
• LogD (pH = 7.4): 2.7894669
• Log P: 2.7898426
• Molar Refractivity: 94.1353 cm^3
• Polarizability: 36.659172 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: 3.8
• LOG S: -5.07
• Polar Surface Area: 92.16 Å^2
• Rotatable Bonds: 4