1-[(2E)-2-methylbut-2-en-1-yl]-4-(prop-2-en-1-yl)-1,4-diazepan-5-one

• ChemBase ID: 689521
• Molecular Formular: C13H22N2O
• Molecular Mass: 222.32658
• Monoisotopic Mass: 222.17321333
• SMILES: C1(=O)N(CCN(CC1)C/C(=C/C)/C)CC=C
• Canonical SMILES: C=CCN1CCN(CCC1=O)C/C(=C/C)/C
• InChI: InChI=1S/C13H22N2O/c1-4-7-15-10-9-14(8-6-13(15)16)11-12(3)5-2/h4-5H,1,6-11H2,2-3H3/b12-5+
• InChIKey: XROSGCGDJZLDTF-LFYBBSHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-2-methylbut-2-en-1-yl]-4-(prop-2-en-1-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[(2E)-2-methylbut-2-en-1-yl]-4-(prop-2-en-1-yl)-1,4-diazepan-5-one
• Synonyms: 4-allyl-1-[(2E)-2-methyl-2-buten-1-yl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.5821775
• LogD (pH = 7.4): 0.11278891
• Log P: 1.4665459
• Molar Refractivity: 68.6996 cm^3
• Polarizability: 26.204899 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.52
• LOG S: -0.26
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4