1-(pyridin-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-diazepane

• ChemBase ID: 456072
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CCC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H27N3O2/c26-22(19-9-15-27-21-8-2-1-6-18(21)16-19)25-12-5-11-24(13-14-25)17-20-7-3-4-10-23-20/h1-4,6-8,10,19H,5,9,11-17H2
• InChIKey: CJCVGROXXWHUEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-diazepane
• Synonyms: 1-(pyridin-2-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9607056
• LogD (pH = 7.4): 2.0375206
• Log P: 2.1031063
• Molar Refractivity: 105.7373 cm^3
• Polarizability: 41.23318 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.37
• LOG S: -2.59
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3