1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase ID: 635432
• Molecular Formular: C22H23FN2O3
• Molecular Mass: 382.4280232
• Monoisotopic Mass: 382.16927083
• SMILES: N1(C(=O)CCN(C(=O)/C=C/c2ccc(F)cc2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)C(=O)/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN2O3/c1-28-20-9-4-18(5-10-20)16-25-15-14-24(13-12-22(25)27)21(26)11-6-17-2-7-19(23)8-3-17/h2-11H,12-16H2,1H3/b11-6+
• InChIKey: NHHYESOXUCJZHN-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• Synonyms: 1-[(2E)-3-(4-fluorophenyl)-2-propenoyl]-4-(4-methoxybenzyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 106.3983 cm^3
• Polarizability: 40.192425 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6698797
• LogD (pH = 7.4): 2.6698802
• Log P: 2.6698802

供应商提供(Chembridge)

• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 3.4
• LOG S: -3.38