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

• ChemBase ID: 773140
• Molecular Formular: C20H31N3O4
• Molecular Mass: 377.47784
• Monoisotopic Mass: 377.23145649
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)N(CC(C)C)C)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)N(CC(C)C)C
• InChI: InChI=1S/C20H31N3O4/c1-14(2)12-22(3)19(24)11-16-13-27-18-7-6-15(10-17(18)23(16)4)20(25)21-8-9-26-5/h6-7,10,14,16H,8-9,11-13H2,1-5H3,(H,21,25)
• InChIKey: BJDBJCLQNUZVEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-4-methyl-3-{[methyl(2-methylpropyl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-4-methyl-3-{[methyl(2-methylpropyl)carbamoyl]methyl}-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• Synonyms: 3-{2-[isobutyl(methyl)amino]-2-oxoethyl}-N-(2-methoxyethyl)-4-methyl-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): 1.4389082
• LogD (pH = 7.4): 1.4389101
• Log P: 1.4389101
• Molar Refractivity: 105.8134 cm^3
• Polarizability: 40.111736 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.94
• LOG S: -2.46
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8