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

• ChemBase ID: 717430
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NC(C(=O)N)(C)C)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NC(C(=O)N)(C)C)C
• InChI: InChI=1S/C18H26N4O4/c1-18(2,17(19)25)20-15(23)9-12-10-26-14-7-6-11(16(24)21(3)4)8-13(14)22(12)5/h6-8,12H,9-10H2,1-5H3,(H2,19,25)(H,20,23)
• InChIKey: CSXMNXJGATVXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1286955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.08584846
• LogD (pH = 7.4): -0.08585392
• Log P: -0.08584672
• Molar Refractivity: 98.1397 cm^3
• Polarizability: 36.982147 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.93
• LOG S: -2.36
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 5