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

• ChemBase ID: 677341
• Molecular Formular: C22H23FN2O3
• Molecular Mass: 382.4280232
• Monoisotopic Mass: 382.16927083
• SMILES: C1(=O)N(CCN(C(=O)/C=C/c2cc(F)ccc2)CC1)CCOc1ccccc1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N1CCC(=O)N(CC1)CCOc1ccccc1
• InChI: InChI=1S/C22H23FN2O3/c23-19-6-4-5-18(17-19)9-10-21(26)24-12-11-22(27)25(14-13-24)15-16-28-20-7-2-1-3-8-20/h1-10,17H,11-16H2/b10-9+
• InChIKey: CLEMGZSTTLZNIU-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7471273
• LogD (pH = 7.4): 2.747128
• Log P: 2.747128
• Molar Refractivity: 105.8747 cm^3
• Polarizability: 40.197685 Å^3
• Polar Surface Area: 49.85 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: 4.01
• LOG S: -3.74
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6