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

• ChemBase ID: 314830
• Molecular Formular: C20H31N3O4
• Molecular Mass: 377.47784
• Monoisotopic Mass: 377.23145649
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NCC(C)(C)C)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCC(C)(C)C
• InChI: InChI=1S/C20H31N3O4/c1-20(2,3)13-22-18(24)11-15-12-27-17-7-6-14(10-16(17)23(15)4)19(25)21-8-9-26-5/h6-7,10,15H,8-9,11-13H2,1-5H3,(H,21,25)(H,22,24)
• InChIKey: KMWPKJRPXPYOMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.966905
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5932331
• LogD (pH = 7.4): 1.5932349
• Log P: 1.5932349
• Molar Refractivity: 105.3148 cm^3
• Polarizability: 40.111736 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.89
• LOG S: -2.5
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8