2-(2-methoxyphenyl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 780603
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H25N3O2/c1-16-15-21-9-8-18(16)22-10-5-11-23(13-12-22)20(24)14-17-6-3-4-7-19(17)25-2/h3-4,6-9,15H,5,10-14H2,1-2H3
• InChIKey: OAMBFQDQGLGQAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-methoxyphenyl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-[(2-methoxyphenyl)acetyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2032151
• LogD (pH = 7.4): 1.2634134
• Log P: 2.187681
• Molar Refractivity: 99.7427 cm^3
• Polarizability: 37.8093 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -3.79
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4