3-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase ID: 537268
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N1CCN(S(=O)(=O)C)CCC1
• Canonical SMILES: O=c1[nH]c(ccc1C(=O)N1CCCN(CC1)S(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C18H21N3O4S/c1-26(24,25)21-11-5-10-20(12-13-21)18(23)15-8-9-16(19-17(15)22)14-6-3-2-4-7-14/h2-4,6-9H,5,10-13H2,1H3,(H,19,22)
• InChIKey: XXAKJMFFVQRPQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-6-phenyl-1H-pyridin-2-one
• Synonyms: 3-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]carbonyl}-6-phenylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.8285783
• LogD (pH = 7.4): -0.82931936
• Log P: -0.82856846
• Molar Refractivity: 100.206 cm^3
• Polarizability: 38.323555 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.109148
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 0.51
• LOG S: -2.37
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1