2-(6-methoxynaphthalen-2-yl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]morpholine

• ChemBase ID: 759963
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1n[nH]c(n1)CCN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)CCc1nnn[nH]1
• InChI: InChI=1S/C18H21N5O2/c1-24-16-5-4-13-10-15(3-2-14(13)11-16)17-12-23(8-9-25-17)7-6-18-19-21-22-20-18/h2-5,10-11,17H,6-9,12H2,1H3,(H,19,20,21,22)
• InChIKey: FBVKIDVCIPAPLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxynaphthalen-2-yl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]morpholine
• IUPAC Traditional name: 2-(6-methoxynaphthalen-2-yl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]morpholine
• Synonyms: 2-(6-methoxy-2-naphthyl)-4-[2-(1H-tetrazol-5-yl)ethyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.635065
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.031481754
• LogD (pH = 7.4): 0.16219035
• Log P: 0.013750162
• Molar Refractivity: 97.1584 cm^3
• Polarizability: 37.455463 Å^3
• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.98
• LOG S: -2.36
• Polar Surface Area: 76.16 Å^2
• Rotatable Bonds: 5