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

• ChemBase ID: 784750
• Molecular Formular: C21H26N4O4
• Molecular Mass: 398.45554
• Monoisotopic Mass: 398.19540533
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NCc1ccncc1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCc1ccncc1
• InChI: InChI=1S/C21H26N4O4/c1-25-17(12-20(26)24-13-15-5-7-22-8-6-15)14-29-19-4-3-16(11-18(19)25)21(27)23-9-10-28-2/h3-8,11,17H,9-10,12-14H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: DBBBWLYFHUJBQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708062
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.36804268
• LogD (pH = 7.4): 0.4761105
• Log P: 0.4777316
• Molar Refractivity: 109.6282 cm^3
• Polarizability: 41.445255 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.35
• LOG S: -0.11
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 8