1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-2-methyl-1,4-diazepan-5-one

• ChemBase ID: 574912
• Molecular Formular: C14H18ClFN2O2
• Molecular Mass: 300.7563232
• Monoisotopic Mass: 300.10408373
• SMILES: N1(Cc2cc(c(c(c2)F)OC)Cl)CCC(=O)NCC1C
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCC(=O)NCC1C
• InChI: InChI=1S/C14H18ClFN2O2/c1-9-7-17-13(19)3-4-18(9)8-10-5-11(15)14(20-2)12(16)6-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,19)
• InChIKey: MTJWPVVBJZRJSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-2-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-2-methyl-1,4-diazepan-5-one
• Synonyms: 1-(3-chloro-5-fluoro-4-methoxybenzyl)-2-methyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.675387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.66119355
• LogD (pH = 7.4): 1.8023664
• Log P: 1.8804975
• Molar Refractivity: 76.0378 cm^3
• Polarizability: 29.362251 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -3.42
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3