N-[2-(ethylsulfanyl)phenyl]-4-(furan-3-carbonyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 415806
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: C(=O)(N1CCN(C(=O)c2cocc2)CCC1)Nc1c(SCC)cccc1
• Canonical SMILES: CCSc1ccccc1NC(=O)N1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C19H23N3O3S/c1-2-26-17-7-4-3-6-16(17)20-19(24)22-10-5-9-21(11-12-22)18(23)15-8-13-25-14-15/h3-4,6-8,13-14H,2,5,9-12H2,1H3,(H,20,24)
• InChIKey: HSGWJJFYXIFFEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethylsulfanyl)phenyl]-4-(furan-3-carbonyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-[2-(ethylsulfanyl)phenyl]-4-(furan-3-carbonyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-[2-(ethylthio)phenyl]-4-(3-furoyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444631
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3344035
• LogD (pH = 7.4): 2.3343997
• Log P: 2.3344035
• Molar Refractivity: 105.3184 cm^3
• Polarizability: 39.02629 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: 1.9
• LOG S: -3.54
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 4