2-cyclopropyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase ID: 325881
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c1(nc2c(o1)cc(C(=O)N(Cc1cnccc1)C[C@H]1NC(=O)CC1)cc2)C1CC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1ccc2c(c1)oc(n2)C1CC1)Cc1cccnc1
• InChI: InChI=1S/C22H22N4O3/c27-20-8-6-17(24-20)13-26(12-14-2-1-9-23-11-14)22(28)16-5-7-18-19(10-16)29-21(25-18)15-3-4-15/h1-2,5,7,9-11,15,17H,3-4,6,8,12-13H2,(H,24,27)/t17-/m0/s1
• InChIKey: PJXXBYDJPPCARG-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
• Synonyms: 2-cyclopropyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(3-pyridinylmethyl)-1,3-benzoxazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.575632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2638863
• LogD (pH = 7.4): 1.3351425
• Log P: 1.3361523
• Molar Refractivity: 105.8496 cm^3
• Polarizability: 41.60202 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: 1.0
• LOG S: -2.7
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 6