4-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 681582
• Molecular Formular: C17H15Cl2N3O2
• Molecular Mass: 364.2259
• Monoisotopic Mass: 363.0541321
• SMILES: c12c(CN3CC(c4cc(c(cc4)Cl)Cl)OCC3)cccc1non2
• Canonical SMILES: Clc1ccc(cc1Cl)C1OCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C17H15Cl2N3O2/c18-13-5-4-11(8-14(13)19)16-10-22(6-7-23-16)9-12-2-1-3-15-17(12)21-24-20-15/h1-5,8,16H,6-7,9-10H2
• InChIKey: QUOIIAVLQYCHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 4-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.176437
• LogD (pH = 7.4): 4.0053926
• Log P: 4.0384946
• Molar Refractivity: 93.6444 cm^3
• Polarizability: 37.031837 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.71
• LOG S: -4.02
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 3