N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 686922
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(C(=O)c1cc2CCCCc2n(c1=O)C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H20N4O3/c1-22(11-12-7-8-15-16(9-12)21-26-20-15)18(24)14-10-13-5-3-4-6-17(13)23(2)19(14)25/h7-10H,3-6,11H2,1-2H3
• InChIKey: YNBBHFLIEKIFQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4914852
• LogD (pH = 7.4): 1.4914855
• Log P: 1.4914855
• Molar Refractivity: 98.7452 cm^3
• Polarizability: 37.389935 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.6
• LOG S: -3.14
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 3