3-{[(2,6-dimethylphenyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase ID: 645651
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)Nc1c(cccc1C)C)C
• Canonical SMILES: O=C(Nc1c(C)cccc1C)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C22H27N3O3/c1-14-7-6-8-15(2)21(14)23-20(26)12-17-13-28-19-10-9-16(22(27)24(3)4)11-18(19)25(17)5/h6-11,17H,12-13H2,1-5H3,(H,23,26)
• InChIKey: QTLFUXCGJCBSNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,6-dimethylphenyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC Traditional name: 3-{[(2,6-dimethylphenyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• Synonyms: 3-{2-[(2,6-dimethylphenyl)amino]-2-oxoethyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.446462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2859921
• LogD (pH = 7.4): 3.2859936
• Log P: 3.2859936
• Molar Refractivity: 112.6665 cm^3
• Polarizability: 41.46018 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.9
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4