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

• ChemBase ID: 491788
• Molecular Formular: C18H18N2O4S
• Molecular Mass: 358.41152
• Monoisotopic Mass: 358.09872807
• SMILES: n1c(oc2c1cc(cc2)OC)CNC(=O)c1sc(cc1)C1OCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C18H18N2O4S/c1-22-11-4-5-13-12(9-11)20-17(24-13)10-19-18(21)16-7-6-15(25-16)14-3-2-8-23-14/h4-7,9,14H,2-3,8,10H2,1H3,(H,19,21)
• InChIKey: AQVFZMCPYRZAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.420811
• LogD (pH = 7.4): 2.420812
• Log P: 2.4208121
• Molar Refractivity: 92.5533 cm^3
• Polarizability: 36.63325 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -3.79
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 5