2-(oxolan-2-ylmethoxy)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 846003
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N1(C(=O)COCC2OCCC2)CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCCN(CC1)CCCc1ccccc1)COCC1CCCO1
• InChI: InChI=1S/C21H32N2O3/c24-21(18-25-17-20-10-5-16-26-20)23-13-6-12-22(14-15-23)11-4-9-19-7-2-1-3-8-19/h1-3,7-8,20H,4-6,9-18H2
• InChIKey: RPAYKJURHAFHIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-2-ylmethoxy)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(oxolan-2-ylmethoxy)-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-(3-phenylpropyl)-4-[(tetrahydro-2-furanylmethoxy)acetyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.807133
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8236141
• LogD (pH = 7.4): 0.93256867
• Log P: 2.0263135
• Molar Refractivity: 103.8515 cm^3
• Polarizability: 40.536537 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -3.99
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8