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

• ChemBase ID: 500321
• Molecular Formular: C10H18N6O2S
• Molecular Mass: 286.35392
• Monoisotopic Mass: 286.12119485
• SMILES: c1(n(nnn1)C)SCCNC(=O)CC1NCCOC1
• Canonical SMILES: O=C(CC1COCCN1)NCCSc1nnnn1C
• InChI: InChI=1S/C10H18N6O2S/c1-16-10(13-14-15-16)19-5-3-12-9(17)6-8-7-18-4-2-11-8/h8,11H,2-7H2,1H3,(H,12,17)
• InChIKey: AYYCQOHGPAUTFJ-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-3-yl)acetamide
• IUPAC Traditional name: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(morpholin-3-yl)acetamide
• Synonyms: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-(3-morpholinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.142947
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2748544
• LogD (pH = 7.4): -1.5582868
• Log P: -0.9859139
• Molar Refractivity: 84.942 cm^3
• Polarizability: 27.770714 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.81
• LOG S: -1.05
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 6