2-(furan-2-yl)-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)azepane

• ChemBase ID: 834906
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C(c2occc2)CCCCC1
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C22H24N2O2/c1-23-18(17-9-4-2-5-10-17)13-14-20(23)22(25)24-15-7-3-6-11-19(24)21-12-8-16-26-21/h2,4-5,8-10,12-14,16,19H,3,6-7,11,15H2,1H3
• InChIKey: HFSIJEVREPUUOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)azepane
• IUPAC Traditional name: 2-(furan-2-yl)-1-(1-methyl-5-phenylpyrrole-2-carbonyl)azepane
• Synonyms: 2-(2-furyl)-1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2014475
• LogD (pH = 7.4): 4.2014475
• Log P: 4.2014475
• Molar Refractivity: 102.8932 cm^3
• Polarizability: 40.36771 Å^3
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.26
• LOG S: -4.53
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 3