2-[4-methyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetamide

• ChemBase ID: 477148
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: N1(c2c(OC(CC(=O)N)C1)ccc(C(=O)N1CCCC1)c2)C
• Canonical SMILES: NC(=O)CC1CN(C)c2c(O1)ccc(c2)C(=O)N1CCCC1
• InChI: InChI=1S/C16H21N3O3/c1-18-10-12(9-15(17)20)22-14-5-4-11(8-13(14)18)16(21)19-6-2-3-7-19/h4-5,8,12H,2-3,6-7,9-10H2,1H3,(H2,17,20)
• InChIKey: SYABCSYIMHZJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetamide
• IUPAC Traditional name: 2-[4-methyl-6-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]acetamide
• Synonyms: 2-[4-methyl-6-(pyrrolidin-1-ylcarbonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6624365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42369527
• LogD (pH = 7.4): 0.42370376
• Log P: 0.42370385
• Molar Refractivity: 83.67 cm^3
• Polarizability: 31.333775 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.55
• LOG S: -2.87
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3