4-(2-phenoxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 316264
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: C1(=O)N(CCN(C2Cc3c(CC2)cccc3)CC1)CCOc1ccccc1
• Canonical SMILES: O=C1CCN(CCN1CCOc1ccccc1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O2/c26-23-12-13-24(21-11-10-19-6-4-5-7-20(19)18-21)14-15-25(23)16-17-27-22-8-2-1-3-9-22/h1-9,21H,10-18H2
• InChIKey: HBQPRXBOBBQFHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenoxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(2-phenoxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,4-diazepan-5-one
• Synonyms: 4-(2-phenoxyethyl)-1-(1,2,3,4-tetrahydro-2-naphthalenyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.29526657
• LogD (pH = 7.4): 1.7975658
• Log P: 3.5754583
• Molar Refractivity: 107.9193 cm^3
• Polarizability: 41.991543 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.76
• LOG S: -2.96
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5