8-(4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl)-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 791473
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c12c(C(=O)N3CC(CN(C(=O)C)CC3)O)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)c1cccc2c1[nH]c(C)cc2=O
• InChI: InChI=1S/C18H21N3O4/c1-11-8-16(24)14-4-3-5-15(17(14)19-11)18(25)21-7-6-20(12(2)22)9-13(23)10-21/h3-5,8,13,23H,6-7,9-10H2,1-2H3,(H,19,24)
• InChIKey: SWFANFGDHWGPSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl)-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 8-(4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl)-2-methyl-1H-quinolin-4-one
• Synonyms: 8-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)carbonyl]-2-methylquinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.709213
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.106328666
• LogD (pH = 7.4): -0.10652833
• Log P: -0.10632594
• Molar Refractivity: 95.9934 cm^3
• Polarizability: 34.787693 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -2.81
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 1