N-(1-cyclopropanecarbonylazepan-3-yl)-2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)acetamide

• ChemBase ID: 628256
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)NC1CN(C(=O)C2CC2)CCCC1
• Canonical SMILES: O=C(Cn1c(=O)cc(c2c1cccc2)C)NC1CCCCN(C1)C(=O)C1CC1
• InChI: InChI=1S/C22H27N3O3/c1-15-12-21(27)25(19-8-3-2-7-18(15)19)14-20(26)23-17-6-4-5-11-24(13-17)22(28)16-9-10-16/h2-3,7-8,12,16-17H,4-6,9-11,13-14H2,1H3,(H,23,26)
• InChIKey: AVNGRLJTQKSTIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyclopropanecarbonylazepan-3-yl)-2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)acetamide
• IUPAC Traditional name: N-(1-cyclopropanecarbonylazepan-3-yl)-2-(4-methyl-2-oxoquinolin-1-yl)acetamide
• Synonyms: N-[1-(cyclopropylcarbonyl)azepan-3-yl]-2-(4-methyl-2-oxoquinolin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.012721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5907876
• LogD (pH = 7.4): 1.590788
• Log P: 1.590788
• Molar Refractivity: 106.9823 cm^3
• Polarizability: 41.0555 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -3.54
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 4