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

• ChemBase ID: 750928
• Molecular Formular: C16H21N3O5
• Molecular Mass: 335.35504
• Monoisotopic Mass: 335.14812079
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCC(=O)O)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCC(=O)O)C
• InChI: InChI=1S/C16H21N3O5/c1-18(2)16(23)10-4-5-13-12(6-10)19(3)11(9-24-13)7-14(20)17-8-15(21)22/h4-6,11H,7-9H2,1-3H3,(H,17,20)(H,21,22)
• InChIKey: IDUAFWCJHILXJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4426496
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3277977
• LogD (pH = 7.4): -3.672344
• Log P: -0.28043422
• Molar Refractivity: 87.1103 cm^3
• Polarizability: 32.660393 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.17
• LOG S: -1.96
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 5