N-propyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase ID: 242922
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C1(Oc2c(NC1)cccc2)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)C1CNc2c(O1)cccc2
• InChI: InChI=1S/C12H16N2O2/c1-2-7-13-12(15)11-8-14-9-5-3-4-6-10(9)16-11/h3-6,11,14H,2,7-8H2,1H3,(H,13,15)
• InChIKey: MNXXJUKTNKKCCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC Traditional name: N-propyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• Synonyms: N-propyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

Database IDs

• CAS Number: 22244-18-4
• MDL Number: MFCD06373520
• PubChem SID: 164298832
• PubChem CID: 31092

CALCULATED PROPERTIES

• Acid pKa: 14.623633
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.086608
• LogD (pH = 7.4): 1.102623
• Log P: 1.1028311
• Molar Refractivity: 62.5674 cm^3
• Polarizability: 23.677204 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.532

Product Information

• Purity: 95%