N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase ID: 647778
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)N1CCCC1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)N1CCCC1
• InChI: InChI=1S/C19H27N3O4/c1-21-15(12-18(23)22-8-3-4-9-22)13-26-17-6-5-14(11-16(17)21)19(24)20-7-10-25-2/h5-6,11,15H,3-4,7-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: ARFWYGGISQYUAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• Synonyms: N-(2-methoxyethyl)-4-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.131327
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6004026
• LogD (pH = 7.4): 0.6004044
• Log P: 0.60040444
• Molar Refractivity: 99.6102 cm^3
• Polarizability: 37.557343 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.43
• LOG S: -1.92
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6