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

• ChemBase ID: 460043
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCc1c[nH]nc1)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCCc1c[nH]nc1
• InChI: InChI=1S/C19H25N5O3/c1-23(2)19(26)14-4-5-17-16(8-14)24(3)15(12-27-17)9-18(25)20-7-6-13-10-21-22-11-13/h4-5,8,10-11,15H,6-7,9,12H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: CMCHUSNLIDFWLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.226945
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5587582
• LogD (pH = 7.4): 0.5588989
• Log P: 0.5589008
• Molar Refractivity: 104.0807 cm^3
• Polarizability: 38.466698 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.53
• LOG S: -2.77
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 6