1-(furan-3-carbonyl)-4-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1,4-diazepane

• ChemBase ID: 418796
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: C(=O)(c1cocc1)N1CCN(C(=O)C2Cc3c(OC2)ccc(c3)OC)CCC1
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C21H24N2O5/c1-26-18-3-4-19-16(12-18)11-17(14-28-19)21(25)23-7-2-6-22(8-9-23)20(24)15-5-10-27-13-15/h3-5,10,12-13,17H,2,6-9,11,14H2,1H3
• InChIKey: VDHILAYYQYLNGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)-4-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(furan-3-carbonyl)-4-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1,4-diazepane
• Synonyms: 1-(3-furoyl)-4-[(6-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2898154
• LogD (pH = 7.4): 1.2898155
• Log P: 1.2898155
• Molar Refractivity: 102.9671 cm^3
• Polarizability: 39.191944 Å^3
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.87
• LOG S: -3.6
• Polar Surface Area: 72.22 Å^2
• Rotatable Bonds: 3