(3S)-1-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 502294
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)CCCc2ccccc2)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C21H22N2O3/c24-17-11-12-23(14-17)21(25)16-9-10-19-18(13-16)22-20(26-19)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,17,24H,4,7-8,11-12,14H2/t17-/m0/s1
• InChIKey: TUHYNZCNZHXMBZ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-[2-(3-phenylpropyl)-1,3-benzoxazole-5-carbonyl]pyrrolidin-3-ol
• Synonyms: (3S)-1-{[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]carbonyl}-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.82688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7224982
• LogD (pH = 7.4): 2.7224996
• Log P: 2.7224996
• Molar Refractivity: 98.8184 cm^3
• Polarizability: 38.879974 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -4.94
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5