4-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 658534
• Molecular Formular: C18H30N4O2S
• Molecular Mass: 366.5214
• Monoisotopic Mass: 366.20894722
• SMILES: c1(ncc(s1)CN1CC(OCCC1)CN1CCCC1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncc(s1)CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C18H30N4O2S/c1-2-5-20(4-1)13-16-14-21(6-3-9-24-16)15-17-12-19-18(25-17)22-7-10-23-11-8-22/h12,16H,1-11,13-15H2
• InChIKey: BPBBGRWLKZXTMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.5132964
• LogD (pH = 7.4): -0.25402933
• Log P: 1.6053365
• Molar Refractivity: 101.7398 cm^3
• Polarizability: 39.126938 Å^3
• Polar Surface Area: 41.07 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: 0.71
• LOG S: -1.47
• Polar Surface Area: 41.07 Å^2
• Rotatable Bonds: 5