N-{4-methyl-2-[3-(1,2-oxazinan-2-yl)propanamido]phenyl}benzamide

• ChemBase ID: 572698
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C(=O)(Nc1c(NC(=O)CCN2OCCCC2)cc(cc1)C)c1ccccc1
• Canonical SMILES: O=C(Nc1cc(C)ccc1NC(=O)c1ccccc1)CCN1CCCCO1
• InChI: InChI=1S/C21H25N3O3/c1-16-9-10-18(23-21(26)17-7-3-2-4-8-17)19(15-16)22-20(25)11-13-24-12-5-6-14-27-24/h2-4,7-10,15H,5-6,11-14H2,1H3,(H,22,25)(H,23,26)
• InChIKey: KKZDLEUENYVKRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-methyl-2-[3-(1,2-oxazinan-2-yl)propanamido]phenyl}benzamide
• IUPAC Traditional name: N-{4-methyl-2-[3-(1,2-oxazinan-2-yl)propanamido]phenyl}benzamide
• Synonyms: N-(4-methyl-2-{[3-(1,2-oxazinan-2-yl)propanoyl]amino}phenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.825563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9631188
• LogD (pH = 7.4): 2.963628
• Log P: 2.9636362
• Molar Refractivity: 108.1173 cm^3
• Polarizability: 40.27736 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.93
• LOG S: -4.38
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6