3-(2-chlorophenyl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 755385
• Molecular Formular: C20H20ClN3O3
• Molecular Mass: 385.8441
• Monoisotopic Mass: 385.1193192
• SMILES: N1(c2cc(NC(=O)N3CC(c4c(Cl)cccc4)CC3)ccc2OCC1=O)C
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1Cl)Nc1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C20H20ClN3O3/c1-23-17-10-14(6-7-18(17)27-12-19(23)25)22-20(26)24-9-8-13(11-24)15-4-2-3-5-16(15)21/h2-7,10,13H,8-9,11-12H2,1H3,(H,22,26)
• InChIKey: BTBRDDKVRXSOKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-(2-chlorophenyl)-N-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide
• Synonyms: 3-(2-chlorophenyl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.690336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4788158
• LogD (pH = 7.4): 2.4788158
• Log P: 2.478816
• Molar Refractivity: 104.1865 cm^3
• Polarizability: 39.298496 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -4.45
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2