2-[(1-hydroxypropan-2-yl)amino]-N-(2-methoxy-5-methylphenyl)acetamide

• ChemBase ID: 573352
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: c1(NC(=O)CNC(CO)C)c(ccc(c1)C)OC
• Canonical SMILES: OCC(NCC(=O)Nc1cc(C)ccc1OC)C
• InChI: InChI=1S/C13H20N2O3/c1-9-4-5-12(18-3)11(6-9)15-13(17)7-14-10(2)8-16/h4-6,10,14,16H,7-8H2,1-3H3,(H,15,17)
• InChIKey: BIRKJZMJPPTJHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-hydroxypropan-2-yl)amino]-N-(2-methoxy-5-methylphenyl)acetamide
• IUPAC Traditional name: 2-[(1-hydroxypropan-2-yl)amino]-N-(2-methoxy-5-methylphenyl)acetamide
• Synonyms: 2-[(2-hydroxy-1-methylethyl)amino]-N-(2-methoxy-5-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.020978
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.652101
• LogD (pH = 7.4): 0.081613414
• Log P: 0.80162984
• Molar Refractivity: 71.2708 cm^3
• Polarizability: 27.167234 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.41
• LOG S: -1.39
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6