butyl(furan-2-ylmethyl){[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 530505
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: n1(c(CN(Cc2occc2)CCCC)ccc1)c1ncccc1
• Canonical SMILES: CCCCN(Cc1cccn1c1ccccn1)Cc1ccco1
• InChI: InChI=1S/C19H23N3O/c1-2-3-12-21(16-18-9-7-14-23-18)15-17-8-6-13-22(17)19-10-4-5-11-20-19/h4-11,13-14H,2-3,12,15-16H2,1H3
• InChIKey: RQULIINLHSASFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl(furan-2-ylmethyl){[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: butyl(furan-2-ylmethyl){[1-(pyridin-2-yl)pyrrol-2-yl]methyl}amine
• Synonyms: N-(2-furylmethyl)-N-[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]butan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5287044
• LogD (pH = 7.4): 3.3029256
• Log P: 4.281566
• Molar Refractivity: 103.2643 cm^3
• Polarizability: 35.781704 Å^3
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.25
• LOG S: -4.07
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 8