N-[(5-chlorothiophen-2-yl)methyl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 319508
• Molecular Formular: C15H21ClN6O2S
• Molecular Mass: 384.88424
• Monoisotopic Mass: 384.11352262
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)NCc1sc(cc1)Cl
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCc1ccc(s1)Cl
• InChI: InChI=1S/C15H21ClN6O2S/c1-10-6-21(7-11(2)24-10)8-14-18-19-20-22(14)9-15(23)17-5-12-3-4-13(16)25-12/h3-4,10-11H,5-9H2,1-2H3,(H,17,23)/t10-,11+
• InChIKey: IJHVNNMOOJHNIV-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chlorothiophen-2-yl)methyl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-[(5-chlorothiophen-2-yl)methyl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.93334
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2238495
• LogD (pH = 7.4): 1.2832233
• Log P: 1.2840364
• Molar Refractivity: 107.5871 cm^3
• Polarizability: 36.82126 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.59
• LOG S: -2.92
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6