4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 517526
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(OCCC1)CN1CCCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C16H22N4O2S/c21-15(14-12-20-7-9-23-16(20)17-14)19-6-3-8-22-13(11-19)10-18-4-1-2-5-18/h7,9,12-13H,1-6,8,10-11H2
• InChIKey: LTFCHTGQBIKCBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• Synonyms: 6-{[2-(1-pyrrolidinylmethyl)-1,4-oxazepan-4-yl]carbonyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -2.91
• Polar Surface Area: 50.08 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1305404
• LogD (pH = 7.4): -0.39329737
• Log P: 0.80276185
• Molar Refractivity: 101.1824 cm^3
• Polarizability: 34.04006 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3