N-{2-[5-methyl-4-({methyl[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide

• ChemBase ID: 824903
• Molecular Formular: C28H30N4O2S
• Molecular Mass: 486.6284
• Monoisotopic Mass: 486.20894722
• SMILES: c1(nc(c(o1)C)CN(Cc1cc2c(N(CCC2)C)cc1)C)c1c(NC(=O)c2cscc2)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1NC(=O)c1ccsc1)Cc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C28H30N4O2S/c1-19-25(17-31(2)16-20-10-11-26-21(15-20)7-6-13-32(26)3)30-28(34-19)23-8-4-5-9-24(23)29-27(33)22-12-14-35-18-22/h4-5,8-12,14-15,18H,6-7,13,16-17H2,1-3H3,(H,29,33)
• InChIKey: MGHZJWOMCXUJAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-methyl-4-({methyl[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide
• IUPAC Traditional name: N-{2-[5-methyl-4-({methyl[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}thiophene-3-carboxamide
• Synonyms: N-{2-[5-methyl-4-({methyl[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.923127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2763708
• LogD (pH = 7.4): 4.966757
• Log P: 5.3516383
• Molar Refractivity: 154.6303 cm^3
• Polarizability: 53.964016 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.19
• LOG S: -6.34
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 7