1-[3-(5-methylfuran-2-yl)butyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 642511
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: c1(oc(cc1)C)C(CCN1CCN(Cc2cnccc2)CCC1)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C20H29N3O/c1-17(20-7-6-18(2)24-20)8-12-22-10-4-11-23(14-13-22)16-19-5-3-9-21-15-19/h3,5-7,9,15,17H,4,8,10-14,16H2,1-2H3
• InChIKey: JALGTKRXHSKJRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-methylfuran-2-yl)butyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[3-(5-methylfuran-2-yl)butyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-[3-(5-methyl-2-furyl)butyl]-4-(3-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8749387
• LogD (pH = 7.4): 0.7154028
• Log P: 2.5306258
• Molar Refractivity: 99.4941 cm^3
• Polarizability: 38.32742 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: 2.65
• LOG S: -1.54
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 6