N-[(2-{4-[3-(4-methoxyphenyl)propanamido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-methylthiophene-2-carboxamide

• ChemBase ID: 321077
• Molecular Formular: C27H27N3O4S
• Molecular Mass: 489.58598
• Monoisotopic Mass: 489.17222736
• SMILES: n1c(oc(c1CNC(=O)c1sc(cc1)C)C)c1ccc(NC(=O)CCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C27H27N3O4S/c1-17-4-14-24(35-17)26(32)28-16-23-18(2)34-27(30-23)20-8-10-21(11-9-20)29-25(31)15-7-19-5-12-22(33-3)13-6-19/h4-6,8-14H,7,15-16H2,1-3H3,(H,28,32)(H,29,31)
• InChIKey: HKWPSPCORRBTMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{4-[3-(4-methoxyphenyl)propanamido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-[(2-{4-[3-(4-methoxyphenyl)propanamido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-methylthiophene-2-carboxamide
• Synonyms: N-{[2-(4-{[3-(4-methoxyphenyl)propanoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.530855
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.937415
• LogD (pH = 7.4): 4.9374194
• Log P: 4.93742
• Molar Refractivity: 147.6795 cm^3
• Polarizability: 51.881084 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.59
• LOG S: -8.14
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 8