1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase ID: 443055
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: N1(C(=O)CN(CC(C1)OCc1ncccc1)Cc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)Cc1cccnc1
• InChI: InChI=1S/C23H30N4O2/c28-23-17-26(14-19-7-6-11-24-13-19)15-22(29-18-20-8-4-5-12-25-20)16-27(23)21-9-2-1-3-10-21/h4-8,11-13,21-22H,1-3,9-10,14-18H2
• InChIKey: YIQWPBMNKDFMOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• Synonyms: 1-cyclohexyl-6-(2-pyridinylmethoxy)-4-(3-pyridinylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.156924
• LogD (pH = 7.4): 2.0094714
• Log P: 2.0441728
• Molar Refractivity: 111.8364 cm^3
• Polarizability: 44.0277 Å^3
• Polar Surface Area: 58.56 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: 3.33
• LOG S: -2.04
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6