N-[3-(dimethylamino)propyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 652414
• Molecular Formular: C12H21N3O3
• Molecular Mass: 255.31344
• Monoisotopic Mass: 255.15829155
• SMILES: c1(c(c(on1)C)COC)C(=O)NCCCN(C)C
• Canonical SMILES: COCc1c(C)onc1C(=O)NCCCN(C)C
• InChI: InChI=1S/C12H21N3O3/c1-9-10(8-17-4)11(14-18-9)12(16)13-6-5-7-15(2)3/h5-8H2,1-4H3,(H,13,16)
• InChIKey: OBKRWDWYISVQLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[3-(dimethylamino)propyl]-4-(methoxymethyl)-5-methylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.29443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3719428
• LogD (pH = 7.4): -1.940731
• Log P: -0.04809978
• Molar Refractivity: 70.7044 cm^3
• Polarizability: 26.07409 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.06
• LOG S: -1.47
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7