5-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase ID: 690954
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(c2CN(C(=O)C(c3c(C)cccc3)N(C)C)CCc2on1)C(=O)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N1CCc2c(C1)c(no2)C(=O)N(C)C)C
• InChI: InChI=1S/C20H26N4O3/c1-13-8-6-7-9-14(13)18(22(2)3)20(26)24-11-10-16-15(12-24)17(21-27-16)19(25)23(4)5/h6-9,18H,10-12H2,1-5H3
• InChIKey: ICJNXYBWMVBZTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]-N,N-dimethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]-N,N-dimethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• Synonyms: 5-[(dimethylamino)(2-methylphenyl)acetyl]-N,N-dimethyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6804899
• LogD (pH = 7.4): 0.93579036
• Log P: 1.2624625
• Molar Refractivity: 104.9393 cm^3
• Polarizability: 39.10182 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.26
• LOG S: -3.43
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 4