4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 612174
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(C(=O)N2CCN(c3c(C)cccc3)CCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H23N3O2/c1-16-7-2-5-10-20(16)24-11-6-12-25(14-13-24)22(27)18-15-21(26)23-19-9-4-3-8-17(18)19/h2-5,7-10,15H,6,11-14H2,1H3,(H,23,26)
• InChIKey: ANERZIWSAPJNMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1H-quinolin-2-one
• Synonyms: 4-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.913565
• LogD (pH = 7.4): 3.038411
• Log P: 3.04026
• Molar Refractivity: 109.3492 cm^3
• Polarizability: 40.17317 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.48
• LOG S: -3.95
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2