N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide

• ChemBase ID: 340373
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(C(=O)N2C(C(=O)NCc3cnccc3)CNCC2)noc2c1CCCC2
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1noc2c1CCCC2)NCc1cccnc1
• InChI: InChI=1S/C19H23N5O3/c25-18(22-11-13-4-3-7-20-10-13)15-12-21-8-9-24(15)19(26)17-14-5-1-2-6-16(14)27-23-17/h3-4,7,10,15,21H,1-2,5-6,8-9,11-12H2,(H,22,25)
• InChIKey: HZDSMMIZXFQHCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-2-carboxamide
• Synonyms: N-(3-pyridinylmethyl)-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46694
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3287919
• LogD (pH = 7.4): 0.14818545
• Log P: 0.31552723
• Molar Refractivity: 99.2734 cm^3
• Polarizability: 37.44159 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.3
• LOG S: -0.79
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 4