N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 375495
• Molecular Formular: C23H25N3O4S
• Molecular Mass: 439.5273
• Monoisotopic Mass: 439.1565773
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)CCn2nc(cc2)C)cc1)C
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C23H25N3O4S/c1-16-10-12-26(25-16)13-11-22(27)24-15-19-14-18-4-3-5-21(23(18)30-19)17-6-8-20(9-7-17)31(2,28)29/h3-10,12,19H,11,13-15H2,1-2H3,(H,24,27)
• InChIKey: CJVXDEPJALRZAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• Synonyms: 3-(3-methyl-1H-pyrazol-1-yl)-N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.088233
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8943697
• LogD (pH = 7.4): 1.895431
• Log P: 1.8954446
• Molar Refractivity: 129.7276 cm^3
• Polarizability: 47.61826 Å^3
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.35
• LOG S: -5.7
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 6