2-amino-1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2,3-dimethylbutan-1-one

• ChemBase ID: 821096
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: c12c(noc2CCN(C(=O)C(N)(C(C)C)C)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(C(C(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)(N)C)C
• InChI: InChI=1S/C25H29N3O2/c1-17(2)25(3,26)24(29)28-15-14-21-20(16-28)23(27-30-21)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,22H,14-16,26H2,1-3H3
• InChIKey: SGQFRVMIPCTHBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2,3-dimethylbutan-1-one
• IUPAC Traditional name: 2-amino-1-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2,3-dimethylbutan-1-one
• Synonyms: (1-{[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}-1,2-dimethylpropyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0134842
• LogD (pH = 7.4): 2.4750693
• Log P: 3.8446662
• Molar Refractivity: 119.1568 cm^3
• Polarizability: 45.83358 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.94
• LOG S: -5.51
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 5