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

• ChemBase ID: 854341
• Molecular Formular: C20H24N4O5
• Molecular Mass: 400.42836
• Monoisotopic Mass: 400.17466989
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)Nc1c(nccc1)O)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)Nc1cccnc1O
• InChI: InChI=1S/C20H24N4O5/c1-24-14(11-18(25)23-15-4-3-7-21-20(15)27)12-29-17-6-5-13(10-16(17)24)19(26)22-8-9-28-2/h3-7,10,14H,8-9,11-12H2,1-2H3,(H,21,27)(H,22,26)(H,23,25)
• InChIKey: BNCQTHLGJYMYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.564343
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.0616245
• LogD (pH = 7.4): 1.0614256
• Log P: 1.0617191
• Molar Refractivity: 108.8684 cm^3
• Polarizability: 40.24869 Å^3
• Polar Surface Area: 113.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -2.34
• LOG S: -1.43
• Polar Surface Area: 113.02 Å^2
• Rotatable Bonds: 7