(2S)-1-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 469299
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)CCCc2ccccc2)[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C22H23N3O3/c23-21(26)18-9-5-13-25(18)22(27)16-11-12-19-17(14-16)24-20(28-19)10-4-8-15-6-2-1-3-7-15/h1-3,6-7,11-12,14,18H,4-5,8-10,13H2,(H2,23,26)/t18-/m0/s1
• InChIKey: IKGIIRZWKZKFSH-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: 1-{[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]carbonyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.191613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.753193
• LogD (pH = 7.4): 2.753194
• Log P: 2.753194
• Molar Refractivity: 105.1526 cm^3
• Polarizability: 41.30969 Å^3
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -4.2
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6