1-(furan-2-carbonyl)-4-(3-phenylbutyl)-1,4-diazepane

• ChemBase ID: 471345
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: C(=O)(N1CCN(CCC(c2ccccc2)C)CCC1)c1occc1
• Canonical SMILES: CC(c1ccccc1)CCN1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C20H26N2O2/c1-17(18-7-3-2-4-8-18)10-13-21-11-6-12-22(15-14-21)20(23)19-9-5-16-24-19/h2-5,7-9,16-17H,6,10-15H2,1H3
• InChIKey: ZWFAJKNJPKCWLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-4-(3-phenylbutyl)-1,4-diazepane
• IUPAC Traditional name: 1-(furan-2-carbonyl)-4-(3-phenylbutyl)-1,4-diazepane
• Synonyms: 1-(2-furoyl)-4-(3-phenylbutyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.22788264
• LogD (pH = 7.4): 1.9967823
• Log P: 2.9832864
• Molar Refractivity: 96.7534 cm^3
• Polarizability: 36.921597 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.19
• LOG S: -4.3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5