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

• ChemBase ID: 642569
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NC1CCC1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NC1CCC1
• InChI: InChI=1S/C19H27N3O4/c1-22-15(11-18(23)21-14-4-3-5-14)12-26-17-7-6-13(10-16(17)22)19(24)20-8-9-25-2/h6-7,10,14-15H,3-5,8-9,11-12H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: CECVZPFQHMRIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.868144
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8810623
• LogD (pH = 7.4): 0.88106406
• Log P: 0.88106406
• Molar Refractivity: 98.9847 cm^3
• Polarizability: 37.557343 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: -1.72
• LOG S: -1.68
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7