N-(2-ethylphenyl)-4-(furan-3-carbonyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 682612
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: C(=O)(N1CCN(C(=O)c2cocc2)CCC1)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)N1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C19H23N3O3/c1-2-15-6-3-4-7-17(15)20-19(24)22-10-5-9-21(11-12-22)18(23)16-8-13-25-14-16/h3-4,6-8,13-14H,2,5,9-12H2,1H3,(H,20,24)
• InChIKey: RTMGIJNUVMHUQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.528578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4111464
• LogD (pH = 7.4): 2.4111462
• Log P: 2.4111464
• Molar Refractivity: 97.4039 cm^3
• Polarizability: 35.899624 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -3.47
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3