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

• ChemBase ID: 558345
• Molecular Formular: C20H25N7O2S
• Molecular Mass: 427.5232
• Monoisotopic Mass: 427.17904408
• SMILES: c1(n(nnn1)CCCC(=O)NCc1nc(sc1)c1ccccc1)CN1CCOCC1
• Canonical SMILES: O=C(NCc1csc(n1)c1ccccc1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H25N7O2S/c28-19(21-13-17-15-30-20(22-17)16-5-2-1-3-6-16)7-4-8-27-18(23-24-25-27)14-26-9-11-29-12-10-26/h1-3,5-6,15H,4,7-14H2,(H,21,28)
• InChIKey: HUJMPUYVYJXONZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 44.180634 Å^3
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.008214
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0103056
• LogD (pH = 7.4): 1.0580297
• Log P: 1.0586733
• Molar Refractivity: 137.1371 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 9
• H Acceptors: 8
• H Donor: 1
• Log P: 1.02
• LOG S: -2.92