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

• ChemBase ID: 769387
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NC)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NC
• InChI: InChI=1S/C16H23N3O4/c1-17-15(20)9-12-10-23-14-5-4-11(8-13(14)19(12)2)16(21)18-6-7-22-3/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: WWRLQBIHCWUSKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.924656
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.029070837
• LogD (pH = 7.4): -0.02906915
• Log P: -0.029069116
• Molar Refractivity: 87.1725 cm^3
• Polarizability: 32.775738 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -2.65
• LOG S: -0.59
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6