5-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-2-(propan-2-yl)-1,3-benzoxazole

• ChemBase ID: 422198
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)C(C)C)[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1ccc2c(c1)nc(o2)C(C)C)N1CCOCC1
• InChI: InChI=1S/C20H25N3O4/c1-13(2)18-21-15-12-14(5-6-17(15)27-18)19(24)23-7-3-4-16(23)20(25)22-8-10-26-11-9-22/h5-6,12-13,16H,3-4,7-11H2,1-2H3/t16-/m0/s1
• InChIKey: NLNPBYISJIAGOD-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-2-(propan-2-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-isopropyl-5-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-isopropyl-5-{[(2S)-2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]carbonyl}-1,3-benzoxazole (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.973629
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5020897
• LogD (pH = 7.4): 1.5020908
• Log P: 1.5020908
• Molar Refractivity: 99.298 cm^3
• Polarizability: 39.140717 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.38
• LOG S: -2.23
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 3