N-[2-(1H-imidazol-4-yl)ethyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase ID: 746161
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: C1(Oc2c(N(C1)C)cccc2)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H18N4O2/c1-19-9-14(21-13-5-3-2-4-12(13)19)15(20)17-7-6-11-8-16-10-18-11/h2-5,8,10,14H,6-7,9H2,1H3,(H,16,18)(H,17,20)
• InChIKey: LSBPTPMWCNYMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0837965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0058603655
• LogD (pH = 7.4): 0.73122716
• Log P: 0.7832542
• Molar Refractivity: 79.2742 cm^3
• Polarizability: 30.09397 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.23
• LOG S: -2.4
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4