3-[(cyclopropylcarbamoyl)methyl]-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase ID: 749875
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NC1CC1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NC1CC1
• InChI: InChI=1S/C18H25N3O4/c1-21-14(10-17(22)20-13-4-5-13)11-25-16-6-3-12(9-15(16)21)18(23)19-7-8-24-2/h3,6,9,13-14H,4-5,7-8,10-11H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: KPMNBYVZNIBIAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclopropylcarbamoyl)methyl]-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC Traditional name: 3-[(cyclopropylcarbamoyl)methyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• Synonyms: 3-[2-(cyclopropylamino)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.836361
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.43649366
• LogD (pH = 7.4): 0.4364954
• Log P: 0.43649542
• Molar Refractivity: 94.3837 cm^3
• Polarizability: 35.72399 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -2.28
• LOG S: -1.1
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7