1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(1H-imidazol-1-yl)propan-1-one

• ChemBase ID: 822413
• Molecular Formular: C16H17Cl2N3O2
• Molecular Mass: 354.23108
• Monoisotopic Mass: 353.06978216
• SMILES: N1(C(=O)CCn2cncc2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)CCn1cncc1
• InChI: InChI=1S/C16H17Cl2N3O2/c17-13-2-1-12(9-14(13)18)15-10-21(7-8-23-15)16(22)3-5-20-6-4-19-11-20/h1-2,4,6,9,11,15H,3,5,7-8,10H2
• InChIKey: XSWINMLPMYSQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(1H-imidazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(imidazol-1-yl)propan-1-one
• Synonyms: 2-(3,4-dichlorophenyl)-4-[3-(1H-imidazol-1-yl)propanoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6752353
• LogD (pH = 7.4): 2.1394682
• Log P: 2.2076864
• Molar Refractivity: 89.276 cm^3
• Polarizability: 34.62872 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.68
• LOG S: -4.07
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4