4-(2-fluorobenzoyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase ID: 647066
• Molecular Formular: C24H29FN2O4
• Molecular Mass: 428.4964632
• Monoisotopic Mass: 428.21113564
• SMILES: N1(C(=O)c2c(F)cccc2)CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(C)C)C(=O)CN(C1)C(=O)c1ccccc1F
• InChI: InChI=1S/C24H29FN2O4/c1-17(2)12-26-13-20(31-16-18-7-6-8-19(11-18)30-3)14-27(15-23(26)28)24(29)21-9-4-5-10-22(21)25/h4-11,17,20H,12-16H2,1-3H3
• InChIKey: VYSHBVMJRAIUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorobenzoyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(2-fluorobenzoyl)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
• Synonyms: 4-(2-fluorobenzoyl)-1-isobutyl-6-[(3-methoxybenzyl)oxy]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.433338
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1847045
• LogD (pH = 7.4): 3.1847045
• Log P: 3.1847045
• Molar Refractivity: 116.4111 cm^3
• Polarizability: 44.5407 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.92
• LOG S: -2.92
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5