2-(furan-2-yl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}azepane

• ChemBase ID: 316394
• Molecular Formular: C18H25N3OS
• Molecular Mass: 331.4756
• Monoisotopic Mass: 331.17183344
• SMILES: c1(ncc(s1)CN1C(c2occc2)CCCCC1)N1CCCC1
• Canonical SMILES: C1CCN(C(CC1)c1ccco1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C18H25N3OS/c1-2-7-16(17-8-6-12-22-17)21(11-3-1)14-15-13-19-18(23-15)20-9-4-5-10-20/h6,8,12-13,16H,1-5,7,9-11,14H2
• InChIKey: GPJWWCORUOUNIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}azepane
• IUPAC Traditional name: 2-(furan-2-yl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}azepane
• Synonyms: 2-(2-furyl)-1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3353332
• LogD (pH = 7.4): 3.1076176
• Log P: 4.043388
• Molar Refractivity: 94.4528 cm^3
• Polarizability: 36.016705 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.44
• LOG S: -2.69
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4