4-(3-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}propanamido)benzamide

• ChemBase ID: 371559
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(noc(c1)C(C)C)C1N(CCC(=O)Nc2ccc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCN1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-13(2)18-12-16(23-27-18)17-4-3-10-24(17)11-9-19(25)22-15-7-5-14(6-8-15)20(21)26/h5-8,12-13,17H,3-4,9-11H2,1-2H3,(H2,21,26)(H,22,25)
• InChIKey: GLWIFQRQBWLRCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}propanamido)benzamide
• IUPAC Traditional name: 4-{3-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]propanamido}benzamide
• Synonyms: 4-({3-[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]propanoyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.512794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.015335331
• LogD (pH = 7.4): 1.6568912
• Log P: 2.0654085
• Molar Refractivity: 105.0918 cm^3
• Polarizability: 39.083874 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.85
• LOG S: -3.48
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 7