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

• ChemBase ID: 556326
• Molecular Formular: C22H22F2N2O3
• Molecular Mass: 400.4184864
• Monoisotopic Mass: 400.15984901
• SMILES: N1(C(=O)CCN(C(=O)/C=C/c2c(cc(cc2)F)F)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CCC1=O)C(=O)/C=C/c1ccc(cc1F)F
• InChI: InChI=1S/C22H22F2N2O3/c1-29-19-4-2-3-16(13-19)15-26-12-11-25(10-9-22(26)28)21(27)8-6-17-5-7-18(23)14-20(17)24/h2-8,13-14H,9-12,15H2,1H3/b8-6+
• InChIKey: NEVVEZMDYGLTIJ-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8125815
• LogD (pH = 7.4): 2.812582
• Log P: 2.812582
• Molar Refractivity: 106.6147 cm^3
• Polarizability: 39.902115 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.54
• LOG S: -3.69
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4