3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-N-propyl-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 709163
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1(C(=O)COc2c1cccc2)CCC(=O)N(Cc1cnccc1)CCC
• Canonical SMILES: CCCN(C(=O)CCN1C(=O)COc2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O3/c1-2-11-22(14-16-6-5-10-21-13-16)19(24)9-12-23-17-7-3-4-8-18(17)26-15-20(23)25/h3-8,10,13H,2,9,11-12,14-15H2,1H3
• InChIKey: PSPAWWWJGUGTAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-N-propyl-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-(3-oxo-2H-1,4-benzoxazin-4-yl)-N-propyl-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: 3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-propyl-N-(pyridin-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2879419
• LogD (pH = 7.4): 1.3592069
• Log P: 1.3602166
• Molar Refractivity: 98.0689 cm^3
• Polarizability: 37.950726 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.18
• LOG S: -2.34
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 7