4-benzyl-3-ethyl-1-(3-methylbut-2-en-1-yl)-1,4-diazepan-5-one

• ChemBase ID: 658821
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: N1(C(=O)CCN(CC1CC)CC=C(C)C)Cc1ccccc1
• Canonical SMILES: CCC1CN(CC=C(C)C)CCC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C19H28N2O/c1-4-18-15-20(12-10-16(2)3)13-11-19(22)21(18)14-17-8-6-5-7-9-17/h5-10,18H,4,11-15H2,1-3H3
• InChIKey: OTXXIQSIONOWID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-(3-methylbut-2-en-1-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-(3-methylbut-2-en-1-yl)-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-(3-methyl-2-buten-1-yl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.69942236
• LogD (pH = 7.4): 2.4721546
• Log P: 3.3988667
• Molar Refractivity: 93.0923 cm^3
• Polarizability: 36.06282 Å^3
• Polar Surface Area: 23.55 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: 4.2
• LOG S: -4.98
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5