3-{[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase ID: 392940
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NC(CO)(C)C)C
• Canonical SMILES: OCC(NC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)(C)C
• InChI: InChI=1S/C18H27N3O4/c1-18(2,11-22)19-16(23)9-13-10-25-15-7-6-12(17(24)20(3)4)8-14(15)21(13)5/h6-8,13,22H,9-11H2,1-5H3,(H,19,23)
• InChIKey: BXWMUSAKKXQUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC Traditional name: 3-{[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• Synonyms: 3-{2-[(2-hydroxy-1,1-dimethylethyl)amino]-2-oxoethyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.560786
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24863046
• LogD (pH = 7.4): 0.24863209
• Log P: 0.24863213
• Molar Refractivity: 96.375 cm^3
• Polarizability: 36.370964 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.68
• LOG S: -2.48
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5