1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase ID: 500476
• Molecular Formular: C22H24ClF3N2O3
• Molecular Mass: 456.8857696
• Monoisotopic Mass: 456.14275498
• SMILES: N1(C(=O)CCN(Cc2c(c(c(cc2)OC)OC)Cl)CC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1ccc(c(c1OC)Cl)CN1CCC(=O)N(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H24ClF3N2O3/c1-30-18-8-7-16(20(23)21(18)31-2)13-27-10-9-19(29)28(12-11-27)14-15-5-3-4-6-17(15)22(24,25)26/h3-8H,9-14H2,1-2H3
• InChIKey: SLXKJUXORDUISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• Synonyms: 1-(2-chloro-3,4-dimethoxybenzyl)-4-[2-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1589675
• LogD (pH = 7.4): 3.9590406
• Log P: 3.989547
• Molar Refractivity: 113.3488 cm^3
• Polarizability: 42.840202 Å^3
• Polar Surface Area: 42.01 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: 4.55
• LOG S: -2.43
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4