1-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-diazepane

• ChemBase ID: 825382
• Molecular Formular: C16H25ClN2O2
• Molecular Mass: 312.8349
• Monoisotopic Mass: 312.16045573
• SMILES: c1(c(c(cc(c1)Cl)OC)OCCC)CN1CCCNCC1
• Canonical SMILES: CCCOc1c(CN2CCNCCC2)cc(cc1OC)Cl
• InChI: InChI=1S/C16H25ClN2O2/c1-3-9-21-16-13(10-14(17)11-15(16)20-2)12-19-7-4-5-18-6-8-19/h10-11,18H,3-9,12H2,1-2H3
• InChIKey: TXDASGDBSNZYMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-diazepane
• Synonyms: 1-(5-chloro-3-methoxy-2-propoxybenzyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8350483
• LogD (pH = 7.4): 0.09056844
• Log P: 2.6067064
• Molar Refractivity: 87.2253 cm^3
• Polarizability: 34.27798 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -3.39
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 6