N-[(3S,4R)-4-(4-methylphenyl)-1-(1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase ID: 364090
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: N1(C(=O)c2nocc2)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)c1ccon1
• InChI: InChI=1S/C19H21N3O3/c1-12-2-4-13(5-3-12)15-10-22(19(24)16-8-9-25-21-16)11-17(15)20-18(23)14-6-7-14/h2-5,8-9,14-15,17H,6-7,10-11H2,1H3,(H,20,23)/t15-,17+/m0/s1
• InChIKey: FEKCFXKCYQWUHV-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methylphenyl)-1-(1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methylphenyl)-1-(1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• Synonyms: N-[(3S*,4R*)-1-(3-isoxazolylcarbonyl)-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8980436
• LogD (pH = 7.4): 1.8980438
• Log P: 1.8980438
• Molar Refractivity: 92.9118 cm^3
• Polarizability: 35.02514 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.21
• LOG S: -3.16
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4