1-(4-phenylbutanoyl)-4-propyl-1,4-diazepan-5-one

• ChemBase ID: 384106
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C1(=O)N(CCN(C(=O)CCCc2ccccc2)CC1)CCC
• Canonical SMILES: CCCN1CCN(CCC1=O)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C18H26N2O2/c1-2-12-19-14-15-20(13-11-18(19)22)17(21)10-6-9-16-7-4-3-5-8-16/h3-5,7-8H,2,6,9-15H2,1H3
• InChIKey: RGIAHIKZIGCBAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2037518
• LogD (pH = 7.4): 2.2037518
• Log P: 2.203752
• Molar Refractivity: 87.8864 cm^3
• Polarizability: 34.113335 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.82
• LOG S: -2.11
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4