1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(3-methoxybenzoyl)piperazine

• ChemBase ID: 370152
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C19H21N5O3/c1-12-16-17(20-13(2)21-18(16)27-22-12)23-7-9-24(10-8-23)19(25)14-5-4-6-15(11-14)26-3/h4-6,11H,7-10H2,1-3H3
• InChIKey: MOHIABOUEYEOEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(3-methoxybenzoyl)piperazine
• IUPAC Traditional name: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-(3-methoxybenzoyl)piperazine
• Synonyms: 4-[4-(3-methoxybenzoyl)-1-piperazinyl]-3,6-dimethylisoxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.170488
• LogD (pH = 7.4): 2.1705976
• Log P: 2.170599
• Molar Refractivity: 101.8576 cm^3
• Polarizability: 37.66785 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.13
• LOG S: -3.08
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 3