3-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 467003
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)CN(Cc1nc(cs1)C)C
• Canonical SMILES: CN(Cc1cc2CCCCc2[nH]c1=O)Cc1scc(n1)C
• InChI: InChI=1S/C16H21N3OS/c1-11-10-21-15(17-11)9-19(2)8-13-7-12-5-3-4-6-14(12)18-16(13)20/h7,10H,3-6,8-9H2,1-2H3,(H,18,20)
• InChIKey: OAVDWFREMVPZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 3-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
• Synonyms: 3-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)-5,6,7,8-tetrahydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.591675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.00933129
• LogD (pH = 7.4): 1.2687669
• Log P: 1.3769895
• Molar Refractivity: 87.0673 cm^3
• Polarizability: 32.754932 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.45
• LOG S: -3.21
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4