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

• ChemBase ID: 650282
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: C1(Oc2c(N(C1)C)cccc2)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H20N4O2/c1-23-12-17(25-16-9-5-4-8-15(16)23)19(24)20-11-10-18-21-13-6-2-3-7-14(13)22-18/h2-9,17H,10-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: BAELKHRMRBSZDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.804969
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9529545
• LogD (pH = 7.4): 2.1758308
• Log P: 2.179677
• Molar Refractivity: 95.0791 cm^3
• Polarizability: 37.5849 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: 1.57
• LOG S: -2.99
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4