1-(5-methoxyfuran-2-carbonyl)-4-(2-methylphenyl)-1,4-diazepane

• ChemBase ID: 506454
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: c1(C(=O)N2CCN(c3c(C)cccc3)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C18H22N2O3/c1-14-6-3-4-7-15(14)19-10-5-11-20(13-12-19)18(21)16-8-9-17(22-2)23-16/h3-4,6-9H,5,10-13H2,1-2H3
• InChIKey: QNNNZSOKFDUBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methoxyfuran-2-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• IUPAC Traditional name: 1-(5-methoxyfuran-2-carbonyl)-4-(2-methylphenyl)-1,4-diazepane
• Synonyms: 1-(5-methoxy-2-furoyl)-4-(2-methylphenyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.4480553
• LogD (pH = 7.4): 2.5728774
• Log P: 2.5747256
• Molar Refractivity: 89.4924 cm^3
• Polarizability: 33.540188 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.24
• LOG S: -4.26
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3