1-{3-[2-(furan-2-yl)azepan-1-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 406491
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1C(c2occc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H23N3O3/c24-19(11-13-23-16-8-4-3-7-15(16)21-20(23)25)22-12-5-1-2-9-17(22)18-10-6-14-26-18/h3-4,6-8,10,14,17H,1-2,5,9,11-13H2,(H,21,25)
• InChIKey: ACJXKLAWIYIHGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(furan-2-yl)azepan-1-yl]-3-oxopropyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{3-[2-(furan-2-yl)azepan-1-yl]-3-oxopropyl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{3-[2-(2-furyl)-1-azepanyl]-3-oxopropyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6852357
• LogD (pH = 7.4): 2.6852348
• Log P: 2.685236
• Molar Refractivity: 98.927 cm^3
• Polarizability: 37.28302 Å^3
• Polar Surface Area: 65.79 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: 2.97
• LOG S: -4.31
• Polar Surface Area: 71.24 Å^2
• Rotatable Bonds: 4