N-{5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}furan-2-carboxamide

• ChemBase ID: 353042
• Molecular Formular: C24H21N5O5S
• Molecular Mass: 491.51904
• Monoisotopic Mass: 491.1263398
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(=O)C2Cc3c(sc(n3)NC(=O)c3occc3)C(=O)C2)CC1
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccco1)N1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H21N5O5S/c30-17-13-14(12-16-20(17)35-23(25-16)27-21(31)19-6-3-11-33-19)22(32)28-7-9-29(10-8-28)24-26-15-4-1-2-5-18(15)34-24/h1-6,11,14H,7-10,12-13H2,(H,25,27,31)
• InChIKey: LFIWMURXIDAYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl}furan-2-carboxamide
• IUPAC Traditional name: N-{5-[4-(1,3-benzoxazol-2-yl)piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl}furan-2-carboxamide
• Synonyms: N-(5-{[4-(1,3-benzoxazol-2-yl)-1-piperazinyl]carbonyl}-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5899515
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4148808
• LogD (pH = 7.4): 2.412262
• Log P: 2.4149177
• Molar Refractivity: 126.8356 cm^3
• Polarizability: 48.317318 Å^3
• Polar Surface Area: 121.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.29
• LOG S: -4.78
• Polar Surface Area: 121.78 Å^2
• Rotatable Bonds: 4