2-(furan-2-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]azepane

• ChemBase ID: 640770
• Molecular Formular: C15H20N2OS
• Molecular Mass: 276.3971
• Monoisotopic Mass: 276.12963427
• SMILES: N1(C(c2occc2)CCCCC1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CN1CCCCCC1c1ccco1
• InChI: InChI=1S/C15H20N2OS/c1-12-16-13(11-19-12)10-17-8-4-2-3-6-14(17)15-7-5-9-18-15/h5,7,9,11,14H,2-4,6,8,10H2,1H3
• InChIKey: KVLCFRNQFIQIKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]azepane
• IUPAC Traditional name: 2-(furan-2-yl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]azepane
• Synonyms: 2-(2-furyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.97416157
• LogD (pH = 7.4): 2.5905542
• Log P: 2.9173937
• Molar Refractivity: 77.1443 cm^3
• Polarizability: 30.003235 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.8
• LOG S: -2.6
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3