N-{[3-(methylsulfanyl)phenyl]methyl}-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase ID: 616189
• Molecular Formular: C18H26N6O2S
• Molecular Mass: 390.50304
• Monoisotopic Mass: 390.1837951
• SMILES: c1(n(nnn1)CCCC(=O)NCc1cc(SC)ccc1)CN1CCOCC1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H26N6O2S/c1-27-16-5-2-4-15(12-16)13-19-18(25)6-3-7-24-17(20-21-22-24)14-23-8-10-26-11-9-23/h2,4-5,12H,3,6-11,13-14H2,1H3,(H,19,25)
• InChIKey: NTTMTVJBGJJGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(methylsulfanyl)phenyl]methyl}-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC Traditional name: N-{[3-(methylsulfanyl)phenyl]methyl}-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• Synonyms: N-[3-(methylthio)benzyl]-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1767645
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.87359697
• LogD (pH = 7.4): 0.92121327
• Log P: 0.92185545
• Molar Refractivity: 120.1082 cm^3
• Polarizability: 41.002377 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.14
• LOG S: -2.28
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8