3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase ID: 864967
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C21H27N3O2/c1-15(2)18-10-9-17(20(25)22-18)21(26)24-12-6-11-23(13-14-24)19-8-5-4-7-16(19)3/h4-5,7-10,15H,6,11-14H2,1-3H3,(H,22,25)
• InChIKey: YCCXPAKHSPMTLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-isopropyl-3-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 6-isopropyl-3-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.693698
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5190067
• LogD (pH = 7.4): 2.6436594
• Log P: 2.6457033
• Molar Refractivity: 107.0051 cm^3
• Polarizability: 39.491245 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.11
• LOG S: -3.58
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3