N-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 429777
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)C)nc2c(o1)cccc2
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H21N3O2/c1-13-7-9-15(10-8-13)16-11-23(12-18(16)21-14(2)24)20-22-17-5-3-4-6-19(17)25-20/h3-10,16,18H,11-12H2,1-2H3,(H,21,24)/t16-,18+/m0/s1
• InChIKey: MLMYRNMTOJAUPK-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(1,3-benzoxazol-2-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.45688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2087696
• LogD (pH = 7.4): 3.208773
• Log P: 3.208773
• Molar Refractivity: 96.1378 cm^3
• Polarizability: 37.85047 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.64
• LOG S: -4.75
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3