1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(furan-3-carbonyl)-1,4-diazepane

• ChemBase ID: 335470
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: C(=O)(c1cocc1)N1CCN(C(=O)C2Cc3c(OC2)cccc3)CCC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C20H22N2O4/c23-19(16-6-11-25-13-16)21-7-3-8-22(10-9-21)20(24)17-12-15-4-1-2-5-18(15)26-14-17/h1-2,4-6,11,13,17H,3,7-10,12,14H2
• InChIKey: LGQRTHMICIPPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(furan-3-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(furan-3-carbonyl)-1,4-diazepane
• Synonyms: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-(3-furoyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4474868
• LogD (pH = 7.4): 1.4474869
• Log P: 1.4474869
• Molar Refractivity: 96.5039 cm^3
• Polarizability: 36.65326 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.9
• LOG S: -3.41
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 2