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

• ChemBase ID: 570259
• Molecular Formular: C18H21N7O2S
• Molecular Mass: 399.47004
• Monoisotopic Mass: 399.14774395
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NCc1sc(nc1)c1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCOCC1)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C18H21N7O2S/c26-17(13-25-16(21-22-23-25)12-24-6-8-27-9-7-24)19-10-15-11-20-18(28-15)14-4-2-1-3-5-14/h1-5,11H,6-10,12-13H2,(H,19,26)
• InChIKey: IKEMLCILKDHMBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.499771
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.5687898
• LogD (pH = 7.4): 0.5837722
• Log P: 0.5839668
• Molar Refractivity: 127.989 cm^3
• Polarizability: 40.51338 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: 8
• H Donor: 1
• Log P: 0.59
• LOG S: -2.28
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 7