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

• ChemBase ID: 770858
• Molecular Formular: C28H30N4O4
• Molecular Mass: 486.5622
• Monoisotopic Mass: 486.22670546
• SMILES: n1c(oc(c1CNC(=O)c1c(cc([nH]1)C)C)C)c1ccc(NC(=O)CCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)c1[nH]c(cc1C)C)C
• InChI: InChI=1S/C28H30N4O4/c1-17-15-18(2)30-26(17)27(34)29-16-24-19(3)36-28(32-24)21-8-10-22(11-9-21)31-25(33)14-7-20-5-12-23(35-4)13-6-20/h5-6,8-13,15,30H,7,14,16H2,1-4H3,(H,29,34)(H,31,33)
• InChIKey: HZYJVBOOBHHDRD-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]-3,5-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[(2-{4-[3-(4-methoxyphenyl)propanamido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
• Synonyms: N-{[2-(4-{[3-(4-methoxyphenyl)propanoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.591907
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.091541
• LogD (pH = 7.4): 4.0915456
• Log P: 4.0915456
• Molar Refractivity: 150.5605 cm^3
• Polarizability: 52.68511 Å^3
• Polar Surface Area: 109.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.89
• LOG S: -8.16
• Polar Surface Area: 109.25 Å^2
• Rotatable Bonds: 8