4-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase ID: 441821
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1nc2ccccc2n(c1=O)C)NCc1csc2c1CCCC2
• InChI: InChI=1S/C19H19N3O2S/c1-22-15-8-4-3-7-14(15)21-17(19(22)24)18(23)20-10-12-11-25-16-9-5-2-6-13(12)16/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,20,23)
• InChIKey: OHEHDFZJWZKARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC Traditional name: 4-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)quinoxaline-2-carboxamide
• Synonyms: 4-methyl-3-oxo-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-3,4-dihydroquinoxaline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.742212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5589576
• LogD (pH = 7.4): 3.558956
• Log P: 3.5589576
• Molar Refractivity: 99.723 cm^3
• Polarizability: 36.650272 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -4.38
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 3