4-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 372770
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: c1(C(=O)N2CCN(S(=O)(=O)C)CCC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H21N3O4S/c1-12-4-5-15-13(10-12)14(11-16(21)18-15)17(22)19-6-3-7-20(9-8-19)25(2,23)24/h4-5,10-11H,3,6-9H2,1-2H3,(H,18,21)
• InChIKey: CPUHRLXSJNEWON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-6-methyl-1H-quinolin-2-one
• Synonyms: 6-methyl-4-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]carbonyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.629272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12892774
• LogD (pH = 7.4): -0.12892734
• Log P: -0.12892708
• Molar Refractivity: 96.7229 cm^3
• Polarizability: 36.64679 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -2.37
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 1