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

• ChemBase ID: 857848
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCc1nccnc1)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCCc1cnccn1
• InChI: InChI=1S/C20H25N5O3/c1-24(2)20(27)14-4-5-18-17(10-14)25(3)16(13-28-18)11-19(26)23-7-6-15-12-21-8-9-22-15/h4-5,8-10,12,16H,6-7,11,13H2,1-3H3,(H,23,26)
• InChIKey: DGKYGTXCYWFTNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.860452
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.15081067
• LogD (pH = 7.4): -0.15080474
• Log P: -0.15080465
• Molar Refractivity: 105.5017 cm^3
• Polarizability: 39.86024 Å^3
• Polar Surface Area: 87.66 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: -1.13
• LOG S: -2.34
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6