N-[(3-methylphenyl)methyl]-N-(propan-2-yl)-1,8-naphthyridine-2-carboxamide

• ChemBase ID: 648896
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: C(=O)(N(Cc1cc(ccc1)C)C(C)C)c1nc2ncccc2cc1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1ccc2c(n1)nccc2)C(C)C
• InChI: InChI=1S/C20H21N3O/c1-14(2)23(13-16-7-4-6-15(3)12-16)20(24)18-10-9-17-8-5-11-21-19(17)22-18/h4-12,14H,13H2,1-3H3
• InChIKey: OYNQEYZZFBGKST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methylphenyl)methyl]-N-(propan-2-yl)-1,8-naphthyridine-2-carboxamide
• IUPAC Traditional name: N-isopropyl-N-[(3-methylphenyl)methyl]-1,8-naphthyridine-2-carboxamide
• Synonyms: N-isopropyl-N-(3-methylbenzyl)-1,8-naphthyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9333508
• LogD (pH = 7.4): 3.9333527
• Log P: 3.933353
• Molar Refractivity: 96.7162 cm^3
• Polarizability: 36.958397 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.3
• LOG S: -4.35
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4