N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

• ChemBase ID: 866164
• Molecular Formular: C20H18N2O2S
• Molecular Mass: 350.43412
• Monoisotopic Mass: 350.10889883
• SMILES: n1c(scc1CNC(=O)C1Oc2c(C1)cccc2)Cc1ccccc1
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H18N2O2S/c23-20(18-11-15-8-4-5-9-17(15)24-18)21-12-16-13-25-19(22-16)10-14-6-2-1-3-7-14/h1-9,13,18H,10-12H2,(H,21,23)
• InChIKey: OQIJQGFNWOEKKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• Synonyms: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.833425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3838768
• LogD (pH = 7.4): 3.3842719
• Log P: 3.3842785
• Molar Refractivity: 96.841 cm^3
• Polarizability: 37.56635 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -4.12
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5