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

• ChemBase ID: 443686
• Molecular Formular: C14H17Cl2N5O
• Molecular Mass: 342.22368
• Monoisotopic Mass: 341.08101555
• SMILES: n1nn(cn1)CCCN1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1Cl)C1OCCN(C1)CCCn1cnnn1
• InChI: InChI=1S/C14H17Cl2N5O/c15-12-3-2-11(8-13(12)16)14-9-20(6-7-22-14)4-1-5-21-10-17-18-19-21/h2-3,8,10,14H,1,4-7,9H2
• InChIKey: RBVCMEFYCIDIQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4230326
• LogD (pH = 7.4): 2.1783102
• Log P: 2.2051451
• Molar Refractivity: 99.386 cm^3
• Polarizability: 33.132996 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: 2.43
• LOG S: -2.76
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5