3-{[(2S)-2-benzyl-3-oxopiperazin-1-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 442273
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1[C@H](C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCNC(=O)[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-28-18-8-7-16-12-17(21(26)24-19(16)13-18)14-25-10-9-23-22(27)20(25)11-15-5-3-2-4-6-15/h2-8,12-13,20H,9-11,14H2,1H3,(H,23,27)(H,24,26)/t20-/m0/s1
• InChIKey: MRAQDFQDQZLYMG-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S)-2-benzyl-3-oxopiperazin-1-yl]methyl}-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(2S)-2-benzyl-3-oxopiperazin-1-yl]methyl}-7-methoxy-1H-quinolin-2-one
• Synonyms: 3-{[(2S)-2-benzyl-3-oxopiperazin-1-yl]methyl}-7-methoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.12876
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0010253
• LogD (pH = 7.4): 2.1347606
• Log P: 2.2112794
• Molar Refractivity: 109.5484 cm^3
• Polarizability: 41.316235 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -3.98
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5