1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 567040
• Molecular Formular: C20H26ClN3O2
• Molecular Mass: 375.89234
• Monoisotopic Mass: 375.17135477
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: COc1c(CN2CCCN(CC2)Cc2cccnc2)cc(cc1OC)Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-25-19-12-18(21)11-17(20(19)26-2)15-24-8-4-7-23(9-10-24)14-16-5-3-6-22-13-16/h3,5-6,11-13H,4,7-10,14-15H2,1-2H3
• InChIKey: JWOPHXNJUNIBNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-(5-chloro-2,3-dimethoxybenzyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.15003179
• LogD (pH = 7.4): 1.6277465
• Log P: 2.6172247
• Molar Refractivity: 105.7031 cm^3
• Polarizability: 41.12837 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.31
• LOG S: -1.6
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 6