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

• ChemBase ID: 529808
• Molecular Formular: C19H26N4O5
• Molecular Mass: 390.43354
• Monoisotopic Mass: 390.19031995
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCN1C(=O)OCC1)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCCN1CCOC1=O)C
• InChI: InChI=1S/C19H26N4O5/c1-21(2)18(25)13-4-5-16-15(10-13)22(3)14(12-28-16)11-17(24)20-6-7-23-8-9-27-19(23)26/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,20,24)
• InChIKey: PWEZZPSGKHNRAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071208
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06511414
• LogD (pH = 7.4): -0.06511252
• Log P: -0.06511249
• Molar Refractivity: 102.9706 cm^3
• Polarizability: 38.83044 Å^3
• Polar Surface Area: 91.42 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: -1.1
• LOG S: -2.42
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 6