1-[2-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 431439
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(CC(=O)N2CCN(C(=O)C3CCC3)CCC2)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C1CCC1)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C21H27N3O3/c25-19-10-9-16-5-1-2-8-18(16)24(19)15-20(26)22-11-4-12-23(14-13-22)21(27)17-6-3-7-17/h1-2,5,8,17H,3-4,6-7,9-15H2
• InChIKey: RLSAFOKCZLWOLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 1-[2-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-oxoethyl]-3,4-dihydroquinolin-2-one
• Synonyms: 1-{2-[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.271664
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.85741585
• LogD (pH = 7.4): 0.8574163
• Log P: 0.8574163
• Molar Refractivity: 102.1889 cm^3
• Polarizability: 39.389404 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.03
• LOG S: -3.63
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3