N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide

• ChemBase ID: 343909
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: c12OC(Cc2cccc1c1cnccc1)CNC(=O)C1CC=CCC1
• Canonical SMILES: O=C(C1CCC=CC1)NCC1Cc2c(O1)c(ccc2)c1cccnc1
• InChI: InChI=1S/C21H22N2O2/c24-21(15-6-2-1-3-7-15)23-14-18-12-16-8-4-10-19(20(16)25-18)17-9-5-11-22-13-17/h1-2,4-5,8-11,13,15,18H,3,6-7,12,14H2,(H,23,24)
• InChIKey: BNSMHSFABURKPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide
• IUPAC Traditional name: N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide
• Synonyms: N-{[7-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-cyclohexene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.515498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.07443
• LogD (pH = 7.4): 3.1176395
• Log P: 3.1182265
• Molar Refractivity: 98.1927 cm^3
• Polarizability: 39.007607 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -5.07
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4