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

• ChemBase ID: 389364
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)Nc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1NC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)13-17-14-28-20-11-10-16(22(27)24(2)3)12-19(20)25(17)4/h6-12,17H,5,13-14H2,1-4H3,(H,23,26)
• InChIKey: AUQVPMYMAAPEBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2103615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2171392
• LogD (pH = 7.4): 3.217141
• Log P: 3.217141
• Molar Refractivity: 112.2263 cm^3
• Polarizability: 41.535534 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.96
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5