N-{3-[4-({[5-(methoxymethyl)thiophen-2-yl]formamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}oxane-4-carboxamide

• ChemBase ID: 537060
• Molecular Formular: C24H27N3O5S
• Molecular Mass: 469.55328
• Monoisotopic Mass: 469.16714198
• SMILES: n1c(oc(c1CNC(=O)c1sc(cc1)COC)C)c1cc(NC(=O)C2CCOCC2)ccc1
• Canonical SMILES: COCc1ccc(s1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)C1CCOCC1
• InChI: InChI=1S/C24H27N3O5S/c1-15-20(13-25-23(29)21-7-6-19(33-21)14-30-2)27-24(32-15)17-4-3-5-18(12-17)26-22(28)16-8-10-31-11-9-16/h3-7,12,16H,8-11,13-14H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: LVKPUNCRFNNNSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[4-({[5-(methoxymethyl)thiophen-2-yl]formamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}oxane-4-carboxamide
• IUPAC Traditional name: N-{3-[4-({[5-(methoxymethyl)thiophen-2-yl]formamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}oxane-4-carboxamide
• Synonyms: N-(3-{4-[({[5-(methoxymethyl)-2-thienyl]carbonyl}amino)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.380165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5995393
• LogD (pH = 7.4): 2.5995433
• Log P: 2.5995438
• Molar Refractivity: 136.939 cm^3
• Polarizability: 47.918858 Å^3
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.49
• LOG S: -6.35
• Polar Surface Area: 102.69 Å^2
• Rotatable Bonds: 7