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

• ChemBase ID: 770076
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(CC(C)C)C)C
• Canonical SMILES: CC(CN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)C)C
• InChI: InChI=1S/C19H29N3O3/c1-13(2)11-21(5)18(23)10-15-12-25-17-8-7-14(19(24)20(3)4)9-16(17)22(15)6/h7-9,13,15H,10-12H2,1-6H3
• InChIKey: AXIHVRNPODUOOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7095599
• LogD (pH = 7.4): 1.7095617
• Log P: 1.7095617
• Molar Refractivity: 99.6666 cm^3
• Polarizability: 37.562874 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.91
• LOG S: -2.51
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5