N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 543843
• Molecular Formular: C17H21N7O2S
• Molecular Mass: 387.45934
• Monoisotopic Mass: 387.14774395
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1nc(oc1C)c1sccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C17H21N7O2S/c1-12-13(19-17(26-12)14-5-4-8-27-14)9-18-16(25)11-24-15(20-21-22-24)10-23-6-2-3-7-23/h4-5,8H,2-3,6-7,9-11H2,1H3,(H,18,25)
• InChIKey: RYDIYMWWWQBRJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.923284
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.47897667
• LogD (pH = 7.4): 0.38099512
• Log P: 0.41710517
• Molar Refractivity: 123.6898 cm^3
• Polarizability: 38.497227 Å^3
• Polar Surface Area: 101.97 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: 0.99
• LOG S: -2.78
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 7