N3-(1-benzothiophen-2-ylmethyl)-1-(cyclohexylmethyl)-N3,N5,N5-trimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 841870
• Molecular Formular: C26H31N3O3S
• Molecular Mass: 465.60764
• Monoisotopic Mass: 465.20861287
• SMILES: c1(c(=O)c(C(=O)N(C)C)cn(c1)CC1CCCCC1)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: O=C(c1cn(CC2CCCCC2)cc(c1=O)C(=O)N(C)C)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C26H31N3O3S/c1-27(2)25(31)21-16-29(14-18-9-5-4-6-10-18)17-22(24(21)30)26(32)28(3)15-20-13-19-11-7-8-12-23(19)33-20/h7-8,11-13,16-18H,4-6,9-10,14-15H2,1-3H3
• InChIKey: SPCVKIKRPIOSIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(1-benzothiophen-2-ylmethyl)-1-(cyclohexylmethyl)-N3,N5,N5-trimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(1-benzothiophen-2-ylmethyl)-1-(cyclohexylmethyl)-N3,N5,N5-trimethyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-(1-benzothien-2-ylmethyl)-1-(cyclohexylmethyl)-N,N',N'-trimethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.959325
• LogD (pH = 7.4): 3.9593253
• Log P: 3.9593253
• Molar Refractivity: 131.7727 cm^3
• Polarizability: 51.32286 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.82
• LOG S: -6.07
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 6