1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-(prop-2-en-1-yl)-1,4-diazepan-5-one

• ChemBase ID: 857780
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: C1(=O)N(CCN(CC1)C/C=C/c1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN1CCN(CCC1=O)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C18H24N2O2/c1-3-11-20-15-14-19(13-10-18(20)21)12-6-8-16-7-4-5-9-17(16)22-2/h3-9H,1,10-15H2,2H3/b8-6+
• InChIKey: ALWPIIUGYSSUFX-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-(prop-2-en-1-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-4-(prop-2-en-1-yl)-1,4-diazepan-5-one
• Synonyms: 4-allyl-1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.017750649
• LogD (pH = 7.4): 1.7454938
• Log P: 2.2820175
• Molar Refractivity: 90.9758 cm^3
• Polarizability: 34.710545 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.11
• LOG S: -1.23
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5