4-(furan-2-carbonyl)-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 362578
• Molecular Formular: C20H23N3O5
• Molecular Mass: 385.41372
• Monoisotopic Mass: 385.16377085
• SMILES: C(=O)(Nc1cc2c(cc1C)OCCO2)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccco1)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C20H23N3O5/c1-14-12-17-18(28-11-10-27-17)13-15(14)21-20(25)23-6-3-5-22(7-8-23)19(24)16-4-2-9-26-16/h2,4,9,12-13H,3,5-8,10-11H2,1H3,(H,21,25)
• InChIKey: GJOIFVUQFAKTRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-carbonyl)-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-(furan-2-carbonyl)-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide
• Synonyms: 4-(2-furoyl)-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.70497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3997114
• LogD (pH = 7.4): 1.3997113
• Log P: 1.3997115
• Molar Refractivity: 103.6378 cm^3
• Polarizability: 38.435066 Å^3
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.83
• LOG S: -3.57
• Polar Surface Area: 84.25 Å^2
• Rotatable Bonds: 2