N-{2-[(2-ethylphenyl)carbamoyl]ethyl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 319825
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N(C(=O)CCNC(=O)CCN1OCCCC1)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)CCNC(=O)CCN1CCCCO1
• InChI: InChI=1S/C18H27N3O3/c1-2-15-7-3-4-8-16(15)20-18(23)9-11-19-17(22)10-13-21-12-5-6-14-24-21/h3-4,7-8H,2,5-6,9-14H2,1H3,(H,19,22)(H,20,23)
• InChIKey: DSWKUQOLSDMZRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-ethylphenyl)carbamoyl]ethyl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC Traditional name: N-{2-[(2-ethylphenyl)carbamoyl]ethyl}-3-(1,2-oxazinan-2-yl)propanamide
• Synonyms: N-{3-[(2-ethylphenyl)amino]-3-oxopropyl}-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.217741
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4472681
• LogD (pH = 7.4): 1.4480395
• Log P: 1.4480494
• Molar Refractivity: 94.6877 cm^3
• Polarizability: 36.25013 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.9
• LOG S: -3.25
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8