1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 518173
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: c1(c(CN2CCN(Cc3ncccc3)CCC2)ccc(c1C)OC)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H29N3O/c1-17-18(2)21(25-3)9-8-19(17)15-23-11-6-12-24(14-13-23)16-20-7-4-5-10-22-20/h4-5,7-10H,6,11-16H2,1-3H3
• InChIKey: RKNZBNFAXMOMMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-(4-methoxy-2,3-dimethylbenzyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.09826724
• LogD (pH = 7.4): 1.7667112
• Log P: 3.279166
• Molar Refractivity: 103.9953 cm^3
• Polarizability: 40.31291 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -1.49
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5