4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase ID: 482969
• Molecular Formular: C16H28N4O2S
• Molecular Mass: 340.48412
• Monoisotopic Mass: 340.19329716
• SMILES: c1(c(nns1)C(C)C)CN1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: CC(c1nnsc1CN1CCOCC(C1)(O)CN1CCCC1)C
• InChI: InChI=1S/C16H28N4O2S/c1-13(2)15-14(23-18-17-15)9-20-7-8-22-12-16(21,11-20)10-19-5-3-4-6-19/h13,21H,3-12H2,1-2H3
• InChIKey: UCPLJZNQNZJETI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• Synonyms: 4-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.283839
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1779604
• LogD (pH = 7.4): -0.63942564
• Log P: 1.5100873
• Molar Refractivity: 92.9624 cm^3
• Polarizability: 35.889053 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.85
• LOG S: -0.78
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 5