2-(3,4-dichlorophenyl)-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]morpholine

• ChemBase ID: 329334
• Molecular Formular: C15H19Cl2N5O
• Molecular Mass: 356.25026
• Monoisotopic Mass: 355.09666561
• SMILES: n1nn(c(n1)C)CCCN1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1Cl)C1OCCN(C1)CCCn1nnnc1C
• InChI: InChI=1S/C15H19Cl2N5O/c1-11-18-19-20-22(11)6-2-5-21-7-8-23-15(10-21)12-3-4-13(16)14(17)9-12/h3-4,9,15H,2,5-8,10H2,1H3
• InChIKey: JJDQHANBLBBDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]morpholine
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-4-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]morpholine
• Synonyms: 2-(3,4-dichlorophenyl)-4-[3-(5-methyl-1H-tetrazol-1-yl)propyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5621783
• LogD (pH = 7.4): 2.3025112
• Log P: 2.3282099
• Molar Refractivity: 103.8267 cm^3
• Polarizability: 34.885426 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.16
• LOG S: -2.63
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5