N-[(4-methylphenyl)(pyridin-4-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 337915
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N(C(c1ccc(cc1)C)c1ccncc1)C(=O)CCN1OCCCC1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)CCN1CCCCO1
• InChI: InChI=1S/C20H25N3O2/c1-16-4-6-17(7-5-16)20(18-8-11-21-12-9-18)22-19(24)10-14-23-13-2-3-15-25-23/h4-9,11-12,20H,2-3,10,13-15H2,1H3,(H,22,24)
• InChIKey: KHTKWTQIMNMLEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC Traditional name: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• Synonyms: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.289254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.038307
• LogD (pH = 7.4): 2.1436527
• Log P: 2.1452236
• Molar Refractivity: 97.7639 cm^3
• Polarizability: 38.211716 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -2.46
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6