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

• ChemBase ID: 521663
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1nn(cn1)CCCN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)CCCn1cnnn1
• InChI: InChI=1S/C19H23N5O2/c1-25-18-6-5-15-11-17(4-3-16(15)12-18)19-13-23(9-10-26-19)7-2-8-24-14-20-21-22-24/h3-6,11-12,14,19H,2,7-10,13H2,1H3
• InChIKey: GAMYUZQYQMPWAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.14567281
• LogD (pH = 7.4): 1.6238523
• Log P: 1.8288612
• Molar Refractivity: 112.6898 cm^3
• Polarizability: 39.297672 Å^3
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.51
• LOG S: -2.91
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 6