2-(furan-2-yl)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}azepane

• ChemBase ID: 623583
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: N1(C(c2occc2)CCCCC1)Cc1cnc(nc1)c1occc1
• Canonical SMILES: C1CCC(N(CC1)Cc1cnc(nc1)c1ccco1)c1ccco1
• InChI: InChI=1S/C19H21N3O2/c1-2-6-16(17-7-4-10-23-17)22(9-3-1)14-15-12-20-19(21-13-15)18-8-5-11-24-18/h4-5,7-8,10-13,16H,1-3,6,9,14H2
• InChIKey: KNVDOFJMSFBVMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}azepane
• IUPAC Traditional name: 2-(furan-2-yl)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}azepane
• Synonyms: 2-(2-furyl)-1-{[2-(2-furyl)-5-pyrimidinyl]methyl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.70571697
• LogD (pH = 7.4): 2.4973142
• Log P: 3.4433386
• Molar Refractivity: 102.4837 cm^3
• Polarizability: 35.83429 Å^3
• Polar Surface Area: 55.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.8
• LOG S: -2.94
• Polar Surface Area: 55.3 Å^2
• Rotatable Bonds: 4