4-[(2-methylphenyl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase ID: 491809
• Molecular Formular: C20H21F3N2O
• Molecular Mass: 362.3887496
• Monoisotopic Mass: 362.16059796
• SMILES: c1(c(c(ccc1F)F)F)CN1CCC(=O)N(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C20H21F3N2O/c1-14-4-2-3-5-15(14)12-25-11-10-24(9-8-19(25)26)13-16-17(21)6-7-18(22)20(16)23/h2-7H,8-13H2,1H3
• InChIKey: QGTMRDMNKKTJMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylphenyl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(2-methylphenyl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
• Synonyms: 4-(2-methylbenzyl)-1-(2,3,6-trifluorobenzyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.957129
• LogD (pH = 7.4): 3.735821
• Log P: 3.7645235
• Molar Refractivity: 95.3343 cm^3
• Polarizability: 35.610825 Å^3
• Polar Surface Area: 23.55 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: 4.27
• LOG S: -1.01
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4