1-[3-(furan-2-yl)benzoyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 331014
• Molecular Formular: C21H22N2O2S
• Molecular Mass: 366.47658
• Monoisotopic Mass: 366.14019895
• SMILES: C(=O)(N1CCN(Cc2sccc2)CCC1)c1cc(c2occc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ccco1)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C21H22N2O2S/c24-21(18-6-1-5-17(15-18)20-8-2-13-25-20)23-10-4-9-22(11-12-23)16-19-7-3-14-26-19/h1-3,5-8,13-15H,4,9-12,16H2
• InChIKey: LCVSJNXAKJLIRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(furan-2-yl)benzoyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[3-(furan-2-yl)benzoyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-[3-(2-furyl)benzoyl]-4-(2-thienylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2504847
• LogD (pH = 7.4): 2.9802516
• Log P: 3.523144
• Molar Refractivity: 104.8749 cm^3
• Polarizability: 41.069366 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -4.4
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 4