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

• ChemBase ID: 546967
• Molecular Formular: C26H26N4O4S
• Molecular Mass: 490.57404
• Monoisotopic Mass: 490.16747633
• SMILES: c1(nc(c(o1)C)CNC(=O)CCc1nc2c(s1)cccc2)c1c(NC(=O)C2OCCC2)cccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NC(=O)C1CCCO1)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C26H26N4O4S/c1-16-20(15-27-23(31)12-13-24-28-19-9-4-5-11-22(19)35-24)30-26(34-16)17-7-2-3-8-18(17)29-25(32)21-10-6-14-33-21/h2-5,7-9,11,21H,6,10,12-15H2,1H3,(H,27,31)(H,29,32)
• InChIKey: KWPHFKBVQZVJCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.743746
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1315362
• LogD (pH = 7.4): 3.1316233
• Log P: 3.1316433
• Molar Refractivity: 142.8354 cm^3
• Polarizability: 52.18363 Å^3
• Polar Surface Area: 106.35 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: 1.61
• LOG S: -6.11
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 8