4-(5-chloro-2-fluorobenzoyl)-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one

• ChemBase ID: 318651
• Molecular Formular: C21H22ClFN2O4
• Molecular Mass: 420.8617832
• Monoisotopic Mass: 420.12521309
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)F)CC(=O)N(CC(C1)OC)Cc1ccc(cc1)OC
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1ccc(cc1)OC)C(=O)c1cc(Cl)ccc1F
• InChI: InChI=1S/C21H22ClFN2O4/c1-28-16-6-3-14(4-7-16)10-24-11-17(29-2)12-25(13-20(24)26)21(27)18-9-15(22)5-8-19(18)23/h3-9,17H,10-13H2,1-2H3
• InChIKey: AQVQXFULINOSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-2-fluorobenzoyl)-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(5-chloro-2-fluorobenzoyl)-6-methoxy-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
• Synonyms: 4-(5-chloro-2-fluorobenzoyl)-6-methoxy-1-(4-methoxybenzyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.388556
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5444462
• LogD (pH = 7.4): 2.5444462
• Log P: 2.5444462
• Molar Refractivity: 107.4717 cm^3
• Polarizability: 40.959625 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.0
• LOG S: -2.22
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3