1-({4-[3-(morpholin-4-yl)propoxy]phenyl}methyl)-1,4-diazepane

• ChemBase ID: 337983
• Molecular Formular: C19H31N3O2
• Molecular Mass: 333.46834
• Monoisotopic Mass: 333.24162725
• SMILES: N1(Cc2ccc(cc2)OCCCN2CCOCC2)CCCNCC1
• Canonical SMILES: O1CCN(CC1)CCCOc1ccc(cc1)CN1CCNCCC1
• InChI: InChI=1S/C19H31N3O2/c1-7-20-8-11-22(9-1)17-18-3-5-19(6-4-18)24-14-2-10-21-12-15-23-16-13-21/h3-6,20H,1-2,7-17H2
• InChIKey: WCQUIEYQYYFYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[3-(morpholin-4-yl)propoxy]phenyl}methyl)-1,4-diazepane
• IUPAC Traditional name: 1-({4-[3-(morpholin-4-yl)propoxy]phenyl}methyl)-1,4-diazepane
• Synonyms: 1-[4-(3-morpholin-4-ylpropoxy)benzyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.0186963
• LogD (pH = 7.4): -1.6939805
• Log P: 1.1411065
• Molar Refractivity: 98.6437 cm^3
• Polarizability: 38.763367 Å^3
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -1.81
• Polar Surface Area: 36.97 Å^2
• Rotatable Bonds: 7