3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase ID: 768287
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: N1(C(=O)CCc2c(ncs2)C)CC(OCCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCOCC1)CCc1scnc1C
• InChI: InChI=1S/C17H27N3O3S/c1-14-16(24-13-18-14)3-4-17(21)20-5-2-8-23-15(12-20)11-19-6-9-22-10-7-19/h13,15H,2-12H2,1H3
• InChIKey: ANKKIYXPSWZZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• Synonyms: 4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-(4-morpholinylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.60537195
• LogD (pH = 7.4): 0.28110301
• Log P: 0.3199451
• Molar Refractivity: 94.0239 cm^3
• Polarizability: 36.509697 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.37
• LOG S: -2.09
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5