N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-2-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 415325
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: n1c(oc2c1cc(C(=O)N(Cc1cnccc1)C[C@H]1NC(=O)CC1)cc2)C(C)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1ccc2c(c1)nc(o2)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C22H24N4O3/c1-14(2)21-25-18-10-16(5-7-19(18)29-21)22(28)26(12-15-4-3-9-23-11-15)13-17-6-8-20(27)24-17/h3-5,7,9-11,14,17H,6,8,12-13H2,1-2H3,(H,24,27)/t17-/m0/s1
• InChIKey: OPLYUPNEMDOPAK-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-2-(propan-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-isopropyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(3-pyridinylmethyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5766115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7276143
• LogD (pH = 7.4): 1.7988684
• Log P: 1.7998782
• Molar Refractivity: 107.6518 cm^3
• Polarizability: 42.327747 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -2.94
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5