1-[(5-propylfuran-2-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 371925
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: c1(oc(cc1)CCC)CN1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: CCCc1ccc(o1)CN1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H27N3O/c1-2-6-18-8-9-19(23-18)16-22-12-5-11-21(13-14-22)15-17-7-3-4-10-20-17/h3-4,7-10H,2,5-6,11-16H2,1H3
• InChIKey: HDAWZJMKWBWCEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-propylfuran-2-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(5-propylfuran-2-yl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-[(5-propyl-2-furyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1699662
• LogD (pH = 7.4): 1.6137153
• Log P: 2.6368935
• Molar Refractivity: 94.1153 cm^3
• Polarizability: 36.558456 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -1.18
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 6