N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase ID: 461752
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: N1c2c(NCC1=O)ccc(C(=O)NCC1c3c(CCO1)cccc3)c2
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H19N3O3/c23-18-11-20-15-6-5-13(9-16(15)22-18)19(24)21-10-17-14-4-2-1-3-12(14)7-8-25-17/h1-6,9,17,20H,7-8,10-11H2,(H,21,24)(H,22,23)
• InChIKey: CVJJZXKTFNQCJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
• Synonyms: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868936
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2365326
• LogD (pH = 7.4): 1.2365315
• Log P: 1.2365329
• Molar Refractivity: 97.1667 cm^3
• Polarizability: 35.302605 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.63
• LOG S: -3.05
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 3