3-[(ethylcarbamoyl)methyl]-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase ID: 820307
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NCC)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCC
• InChI: InChI=1S/C17H25N3O4/c1-4-18-16(21)10-13-11-24-15-6-5-12(9-14(15)20(13)2)17(22)19-7-8-23-3/h5-6,9,13H,4,7-8,10-11H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: LORXRIDILRZJAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(ethylcarbamoyl)methyl]-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC Traditional name: 3-[(ethylcarbamoyl)methyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• Synonyms: 3-[2-(ethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.910805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.32773712
• LogD (pH = 7.4): 0.3277388
• Log P: 0.32773885
• Molar Refractivity: 91.9211 cm^3
• Polarizability: 34.607998 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -2.12
• LOG S: -1.15
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7