N-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide

• ChemBase ID: 833851
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: N1(C(=O)COc2c1cccc2)CCC(=O)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNC(=O)CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C17H20N4O3/c1-2-20-10-8-18-15(20)11-19-16(22)7-9-21-13-5-3-4-6-14(13)24-12-17(21)23/h3-6,8,10H,2,7,9,11-12H2,1H3,(H,19,22)
• InChIKey: FYOMUTNGVFVDGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide
• IUPAC Traditional name: N-[(1-ethylimidazol-2-yl)methyl]-3-(3-oxo-2H-1,4-benzoxazin-4-yl)propanamide
• Synonyms: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2635145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52749807
• LogD (pH = 7.4): -0.006820248
• Log P: 0.010063073
• Molar Refractivity: 87.9836 cm^3
• Polarizability: 33.771603 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -2.8
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5