2-(propan-2-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 406762
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n1c(oc2c1cc(C(=O)NCC1CN(c3ncccn3)CCC1)cc2)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)C(C)C)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C21H25N5O2/c1-14(2)20-25-17-11-16(6-7-18(17)28-20)19(27)24-12-15-5-3-10-26(13-15)21-22-8-4-9-23-21/h4,6-9,11,14-15H,3,5,10,12-13H2,1-2H3,(H,24,27)
• InChIKey: UIVNKVGRQZXUOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-isopropyl-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.498283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9338908
• LogD (pH = 7.4): 2.9360998
• Log P: 2.9361281
• Molar Refractivity: 107.6194 cm^3
• Polarizability: 41.37009 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.97
• LOG S: -6.21
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4