N-[5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase ID: 502692
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: n1(nnnc1)c1c(NC(=O)C2(COC)CCC2)cc(cc1)OC
• Canonical SMILES: COCC1(CCC1)C(=O)Nc1cc(OC)ccc1n1cnnn1
• InChI: InChI=1S/C15H19N5O3/c1-22-9-15(6-3-7-15)14(21)17-12-8-11(23-2)4-5-13(12)20-10-16-18-19-20/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,17,21)
• InChIKey: AYWGEPSXTRZNIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC Traditional name: N-[5-methoxy-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• Synonyms: 1-(methoxymethyl)-N-[5-methoxy-2-(1H-tetrazol-1-yl)phenyl]cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.345959
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2334436
• LogD (pH = 7.4): 1.2334391
• Log P: 1.2334437
• Molar Refractivity: 87.3462 cm^3
• Polarizability: 32.27055 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.84
• LOG S: -3.08
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6