N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase ID: 865735
• Molecular Formular: C18H18N2O3S2
• Molecular Mass: 374.47712
• Monoisotopic Mass: 374.07588445
• SMILES: n1c(oc2c1cccc2)SCCNC(=O)c1sc(cc1)C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCSc1nc2c(o1)cccc2
• InChI: InChI=1S/C18H18N2O3S2/c21-17(16-8-7-15(25-16)14-6-3-10-22-14)19-9-11-24-18-20-12-4-1-2-5-13(12)23-18/h1-2,4-5,7-8,14H,3,6,9-11H2,(H,19,21)
• InChIKey: WKSPCCDTNGQYMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• Synonyms: N-[2-(1,3-benzoxazol-2-ylthio)ethyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.877842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6353462
• LogD (pH = 7.4): 3.6353464
• Log P: 3.6353464
• Molar Refractivity: 98.6749 cm^3
• Polarizability: 39.024685 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.61
• LOG S: -5.01
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6