1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 470245
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(C(=O)N2CCN(Cc3cnccc3)CCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H28N4O3/c26-21(19-13-20(28-17-19)16-24-9-11-27-12-10-24)25-6-2-5-23(7-8-25)15-18-3-1-4-22-14-18/h1,3-4,13-14,17H,2,5-12,15-16H2
• InChIKey: QZRPJNQBQBYGOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-[5-(4-morpholinylmethyl)-3-furoyl]-4-(3-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.438085
• LogD (pH = 7.4): 0.29201314
• Log P: 0.4682612
• Molar Refractivity: 108.3091 cm^3
• Polarizability: 41.271667 Å^3
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.52
• LOG S: -1.57
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 5