5-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}isoquinoline

• ChemBase ID: 691397
• Molecular Formular: C20H18Cl2N2O
• Molecular Mass: 373.27572
• Monoisotopic Mass: 372.07961857
• SMILES: N1(Cc2c3c(cncc3)ccc2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: Clc1cc(ccc1Cl)C1OCCN(C1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C20H18Cl2N2O/c21-18-5-4-14(10-19(18)22)20-13-24(8-9-25-20)12-16-3-1-2-15-11-23-7-6-17(15)16/h1-7,10-11,20H,8-9,12-13H2
• InChIKey: ZQCIFIJCNVZWBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}isoquinoline
• IUPAC Traditional name: 5-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}isoquinoline
• Synonyms: 5-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1292593
• LogD (pH = 7.4): 4.366724
• Log P: 4.460276
• Molar Refractivity: 101.8609 cm^3
• Polarizability: 40.978546 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.98
• LOG S: -4.31
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3