2-(3,4-dichlorophenyl)-4-(1H-imidazol-4-ylmethyl)morpholine

• ChemBase ID: 494237
• Molecular Formular: C14H15Cl2N3O
• Molecular Mass: 312.1944
• Monoisotopic Mass: 311.05921748
• SMILES: n1c(c[nH]c1)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1Cl)C1OCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C14H15Cl2N3O/c15-12-2-1-10(5-13(12)16)14-8-19(3-4-20-14)7-11-6-17-9-18-11/h1-2,5-6,9,14H,3-4,7-8H2,(H,17,18)
• InChIKey: CQRYXIFWYKJOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-4-(1H-imidazol-4-ylmethyl)morpholine
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-4-(1H-imidazol-4-ylmethyl)morpholine
• Synonyms: 2-(3,4-dichlorophenyl)-4-(1H-imidazol-4-ylmethyl)morpholine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.9086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9635681
• LogD (pH = 7.4): 2.6220777
• Log P: 2.6514735
• Molar Refractivity: 80.0002 cm^3
• Polarizability: 31.221376 Å^3
• Polar Surface Area: 41.15 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -2.06
• Polar Surface Area: 41.15 Å^2