4-(2-methyl-1-benzothiophen-3-yl)-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 387753
• Molecular Formular: C21H19N3O2S
• Molecular Mass: 377.45946
• Monoisotopic Mass: 377.11979786
• SMILES: c1(c(sc2c1cccc2)C)C1c2c(NC(=O)C1)cc(N1C(=O)NCC1)cc2
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1c(C)sc2c1cccc2)N1CCNC1=O
• InChI: InChI=1S/C21H19N3O2S/c1-12-20(15-4-2-3-5-18(15)27-12)16-11-19(25)23-17-10-13(6-7-14(16)17)24-9-8-22-21(24)26/h2-7,10,16H,8-9,11H2,1H3,(H,22,26)(H,23,25)
• InChIKey: CIPXYHUTKOVLQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1-benzothiophen-3-yl)-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-(2-methyl-1-benzothiophen-3-yl)-7-(2-oxoimidazolidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-(2-methyl-1-benzothien-3-yl)-7-(2-oxoimidazolidin-1-yl)-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500449
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2797096
• LogD (pH = 7.4): 3.2797093
• Log P: 3.2797096
• Molar Refractivity: 106.8092 cm^3
• Polarizability: 40.95497 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.87
• LOG S: -4.41
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2