N,N,4-trimethyl-3-{[(1,2-oxazol-5-ylmethyl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase ID: 426115
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCc1oncc1)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCc1ccno1)C
• InChI: InChI=1S/C18H22N4O4/c1-21(2)18(24)12-4-5-16-15(8-12)22(3)13(11-25-16)9-17(23)19-10-14-6-7-20-26-14/h4-8,13H,9-11H2,1-3H3,(H,19,23)
• InChIKey: NVGITIZCPMTKNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,4-trimethyl-3-{[(1,2-oxazol-5-ylmethyl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC Traditional name: N,N,4-trimethyl-3-{[(1,2-oxazol-5-ylmethyl)carbamoyl]methyl}-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• Synonyms: 3-{2-[(isoxazol-5-ylmethyl)amino]-2-oxoethyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.02002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2506001
• LogD (pH = 7.4): 0.25060114
• Log P: 0.2506021
• Molar Refractivity: 96.9578 cm^3
• Polarizability: 35.837894 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.15
• LOG S: -2.14
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 5