3-(3-methyl-1H-pyrazol-1-yl)-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

• ChemBase ID: 354887
• Molecular Formular: C23H25N3O2S
• Molecular Mass: 407.5285
• Monoisotopic Mass: 407.16674806
• SMILES: n1n(ccc1C)CCC(=O)NCC1Oc2c(cc(c3ccc(SC)cc3)cc2)C1
• Canonical SMILES: CSc1ccc(cc1)c1ccc2c(c1)CC(O2)CNC(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C23H25N3O2S/c1-16-9-11-26(25-16)12-10-23(27)24-15-20-14-19-13-18(5-8-22(19)28-20)17-3-6-21(29-2)7-4-17/h3-9,11,13,20H,10,12,14-15H2,1-2H3,(H,24,27)
• InChIKey: AGOGHDAJUADEJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1H-pyrazol-1-yl)-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
• IUPAC Traditional name: 3-(3-methylpyrazol-1-yl)-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
• Synonyms: 3-(3-methyl-1H-pyrazol-1-yl)-N-({5-[4-(methylthio)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.40492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6822784
• LogD (pH = 7.4): 3.6833396
• Log P: 3.6833532
• Molar Refractivity: 128.4829 cm^3
• Polarizability: 46.53539 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.47
• LOG S: -6.72
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6