N-tert-butyl-2-[4-methyl-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamide

• ChemBase ID: 528406
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccc2OCC1CC(=O)NC(C)(C)C)C
• Canonical SMILES: CN1C(COc2c1cc(cc2)C(=O)N1CCOCC1)CC(=O)NC(C)(C)C
• InChI: InChI=1S/C20H29N3O4/c1-20(2,3)21-18(24)12-15-13-27-17-6-5-14(11-16(17)22(15)4)19(25)23-7-9-26-10-8-23/h5-6,11,15H,7-10,12-13H2,1-4H3,(H,21,24)
• InChIKey: YFVMFSAVJOHLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-[4-methyl-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamide
• IUPAC Traditional name: N-tert-butyl-2-[4-methyl-6-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
• Synonyms: N-(tert-butyl)-2-[4-methyl-6-(morpholin-4-ylcarbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143981
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0770401
• LogD (pH = 7.4): 1.0770416
• Log P: 1.0770416
• Molar Refractivity: 103.9058 cm^3
• Polarizability: 39.391537 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.12
• LOG S: -3.15
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4