methyl 2-{2-[6-(dimethylcarbamoyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamido}acetate

• ChemBase ID: 860850
• Molecular Formular: C17H23N3O5
• Molecular Mass: 349.38162
• Monoisotopic Mass: 349.16377085
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCC(=O)OC)C
• Canonical SMILES: COC(=O)CNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C17H23N3O5/c1-19(2)17(23)11-5-6-14-13(7-11)20(3)12(10-25-14)8-15(21)18-9-16(22)24-4/h5-7,12H,8-10H2,1-4H3,(H,18,21)
• InChIKey: DZMSYAUZXDGGFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[6-(dimethylcarbamoyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamido}acetate
• IUPAC Traditional name: methyl 2-{2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamido}acetate
• Synonyms: methyl [({6-[(dimethylamino)carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl}acetyl)amino]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1092415
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1345419
• LogD (pH = 7.4): -0.13454771
• Log P: -0.13454017
• Molar Refractivity: 91.8794 cm^3
• Polarizability: 34.72817 Å^3
• Polar Surface Area: 88.18 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: -0.83
• LOG S: -2.35
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6