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

• ChemBase ID: 728774
• Molecular Formular: C18H23FN2O2
• Molecular Mass: 318.3858232
• Monoisotopic Mass: 318.17435621
• SMILES: N1(C(=O)CCN(C(=O)/C=C/C(C)C)CC1)Cc1cc(F)ccc1
• Canonical SMILES: CC(/C=C/C(=O)N1CCC(=O)N(CC1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C18H23FN2O2/c1-14(2)6-7-17(22)20-9-8-18(23)21(11-10-20)13-15-4-3-5-16(19)12-15/h3-7,12,14H,8-11,13H2,1-2H3/b7-6+
• InChIKey: OOBNSXAKGIUPEP-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-fluorophenyl)methyl]-1-[(2E)-4-methylpent-2-enoyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(3-fluorophenyl)methyl]-1-[(2E)-4-methylpent-2-enoyl]-1,4-diazepan-5-one
• Synonyms: 4-(3-fluorobenzyl)-1-[(2E)-4-methyl-2-pentenoyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3426342
• LogD (pH = 7.4): 2.3426352
• Log P: 2.3426352
• Molar Refractivity: 88.9897 cm^3
• Polarizability: 33.536972 Å^3
• Polar Surface Area: 40.62 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: 3.31
• LOG S: -3.22
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3