N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase ID: 850246
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: N1(c2cc(C(=O)NCc3cc4c(c([nH]c4cc3)C)C)ccc2OCC1=O)C
• Canonical SMILES: O=C(c1ccc2c(c1)N(C)C(=O)CO2)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H21N3O3/c1-12-13(2)23-17-6-4-14(8-16(12)17)10-22-21(26)15-5-7-19-18(9-15)24(3)20(25)11-27-19/h4-9,23H,10-11H2,1-3H3,(H,22,26)
• InChIKey: NPOCFEHOTKSTRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC Traditional name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-methyl-3-oxo-2H-1,4-benzoxazine-6-carboxamide
• Synonyms: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.709976
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.229214
• LogD (pH = 7.4): 2.2292142
• Log P: 2.2292142
• Molar Refractivity: 103.8061 cm^3
• Polarizability: 39.98359 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.18
• LOG S: -4.57
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 3