N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase ID: 391914
• Molecular Formular: C15H21N7O2S
• Molecular Mass: 363.43794
• Monoisotopic Mass: 363.14774395
• SMILES: c1(n(nnn1)C)SCCNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C15H21N7O2S/c1-21-15(18-19-20-21)25-10-5-17-14(23)13(12-3-2-4-16-11-12)22-6-8-24-9-7-22/h2-4,11,13H,5-10H2,1H3,(H,17,23)
• InChIKey: UDJSORCVZYLZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• Synonyms: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.637653
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.23715994
• LogD (pH = 7.4): -0.18164091
• Log P: -0.18088877
• Molar Refractivity: 108.0681 cm^3
• Polarizability: 36.419834 Å^3
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.43
• LOG S: -1.49
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 7