1-{[4-(2-methylpropyl)phenyl]methyl}-4-(prop-2-en-1-yl)-1,4-diazepan-5-one

• ChemBase ID: 406410
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: C1(=O)N(CCN(CC1)Cc1ccc(CC(C)C)cc1)CC=C
• Canonical SMILES: C=CCN1CCN(CCC1=O)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C19H28N2O/c1-4-10-21-13-12-20(11-9-19(21)22)15-18-7-5-17(6-8-18)14-16(2)3/h4-8,16H,1,9-15H2,2-3H3
• InChIKey: SYXWMJYTMBUAAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(2-methylpropyl)phenyl]methyl}-4-(prop-2-en-1-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{[4-(2-methylpropyl)phenyl]methyl}-4-(prop-2-en-1-yl)-1,4-diazepan-5-one
• Synonyms: 4-allyl-1-(4-isobutylbenzyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.562227
• LogD (pH = 7.4): 2.2924237
• Log P: 3.5193508
• Molar Refractivity: 92.9858 cm^3
• Polarizability: 35.981853 Å^3
• Polar Surface Area: 23.55 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: 4.48
• LOG S: -2.02
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5