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

• ChemBase ID: 683486
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCCc1ccncc1)C
• Canonical SMILES: O=C(CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)NCCCc1ccncc1
• InChI: InChI=1S/C22H28N4O3/c1-25(2)22(28)17-6-7-20-19(13-17)26(3)18(15-29-20)14-21(27)24-10-4-5-16-8-11-23-12-9-16/h6-9,11-13,18H,4-5,10,14-15H2,1-3H3,(H,24,27)
• InChIKey: BNRLKZPCTWUTLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.157918
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3649111
• LogD (pH = 7.4): 1.4798696
• Log P: 1.481613
• Molar Refractivity: 112.8374 cm^3
• Polarizability: 42.572533 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.33
• LOG S: -2.38
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7