3-chloro-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 522529
• Molecular Formular: C18H20ClN3O2
• Molecular Mass: 345.8233
• Monoisotopic Mass: 345.12440458
• SMILES: c1(C(=O)N2CCN(c3c(C)cccc3)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C18H20ClN3O2/c1-13-5-2-3-6-16(13)21-7-4-8-22(10-9-21)18(24)14-11-15(19)17(23)20-12-14/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,20,23)
• InChIKey: HWUIDXXAHUKWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 3-chloro-5-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9379703
• LogD (pH = 7.4): 2.0574028
• Log P: 2.0647318
• Molar Refractivity: 96.9066 cm^3
• Polarizability: 35.82387 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.242699

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.83
• LOG S: -2.43
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2