6-{[(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)amino]methyl}-1,4-oxazepan-6-ol

• ChemBase ID: 567872
• Molecular Formular: C14H23N3O2S
• Molecular Mass: 297.41632
• Monoisotopic Mass: 297.15109799
• SMILES: n1c(sc2c1CCC2)CCNCC1(O)CNCCOC1
• Canonical SMILES: OC1(CNCCc2sc3c(n2)CCC3)CNCCOC1
• InChI: InChI=1S/C14H23N3O2S/c18-14(9-16-6-7-19-10-14)8-15-5-4-13-17-11-2-1-3-12(11)20-13/h15-16,18H,1-10H2
• InChIKey: FLVNJJRMFRIYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)amino]methyl}-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-{[(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)amino]methyl}-1,4-oxazepan-6-ol
• Synonyms: 6-({[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]amino}methyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.302593
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.9064236
• LogD (pH = 7.4): -2.294138
• Log P: 0.22513744
• Molar Refractivity: 78.5873 cm^3
• Polarizability: 31.049967 Å^3
• Polar Surface Area: 66.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.71
• LOG S: -0.5
• Polar Surface Area: 66.41 Å^2
• Rotatable Bonds: 5