N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 567407
• Molecular Formular: C19H23N7O2S
• Molecular Mass: 413.49662
• Monoisotopic Mass: 413.16339401
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H23N7O2S/c27-18(13-26-17(22-23-24-26)12-25-6-8-28-9-7-25)20-11-16-14-29-19(21-16)10-15-4-2-1-3-5-15/h1-5,14H,6-13H2,(H,20,27)
• InChIKey: KAEQVPIIIVTCPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.057321
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.45028317
• LogD (pH = 7.4): 0.46543625
• Log P: 0.46563357
• Molar Refractivity: 121.7437 cm^3
• Polarizability: 41.6078 Å^3
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.56
• LOG S: -2.38
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 8