2-(2-methoxyethyl)-6-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 705376
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)CCOC)C(c2ncccc2)CCC1
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C20H21N3O3/c1-25-12-9-19-22-16-8-7-14(13-18(16)26-19)20(24)23-11-4-6-17(23)15-5-2-3-10-21-15/h2-3,5,7-8,10,13,17H,4,6,9,11-12H2,1H3
• InChIKey: KPSLJCMVEKTFHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-6-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-(2-methoxyethyl)-6-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-(2-methoxyethyl)-6-[(2-pyridin-2-ylpyrrolidin-1-yl)carbonyl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9955747
• LogD (pH = 7.4): 2.0096574
• Log P: 2.00984
• Molar Refractivity: 96.4082 cm^3
• Polarizability: 38.12616 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.56
• LOG S: -0.94
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5