3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide

• ChemBase ID: 565455
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CCC(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1ncccn1)CCn1c(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C20H23N5O3/c1-14-5-6-17-16(12-14)25(20(27)28-17)11-7-18(26)23-15-4-2-10-24(13-15)19-21-8-3-9-22-19/h3,5-6,8-9,12,15H,2,4,7,10-11,13H2,1H3,(H,23,26)
• InChIKey: NRYHYOOQFHAENU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]propanamide
• Synonyms: 3-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.930565
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9692773
• LogD (pH = 7.4): 1.9714211
• Log P: 1.9714485
• Molar Refractivity: 104.2633 cm^3
• Polarizability: 39.263645 Å^3
• Polar Surface Area: 87.66 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: 2.08
• LOG S: -3.76
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 5