1-(3-phenylpropanoyl)-4-propyl-1,4-diazepan-5-one

• ChemBase ID: 678547
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: C1(=O)N(CCN(C(=O)CCc2ccccc2)CC1)CCC
• Canonical SMILES: CCCN1CCN(CCC1=O)C(=O)CCc1ccccc1
• InChI: InChI=1S/C17H24N2O2/c1-2-11-18-13-14-19(12-10-17(18)21)16(20)9-8-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3
• InChIKey: YHRQRMMXHWQLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropanoyl)-4-propyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(3-phenylpropanoyl)-4-propyl-1,4-diazepan-5-one
• Synonyms: 1-(3-phenylpropanoyl)-4-propyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7591832
• LogD (pH = 7.4): 1.7591833
• Log P: 1.7591833
• Molar Refractivity: 83.2854 cm^3
• Polarizability: 32.271244 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.44
• LOG S: -1.6
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3