2-(2-phenylethyl)-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 836459
• Molecular Formular: C25H23N3O2
• Molecular Mass: 397.46902
• Monoisotopic Mass: 397.17902699
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)CCc2ccccc2)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1ccc2c(c1)nc(o2)CCc1ccccc1
• InChI: InChI=1S/C25H23N3O2/c29-25(28-16-6-10-22(28)20-9-4-5-15-26-20)19-12-13-23-21(17-19)27-24(30-23)14-11-18-7-2-1-3-8-18/h1-5,7-9,12-13,15,17,22H,6,10-11,14,16H2
• InChIKey: XSBYRBXQMZBWRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-(2-phenylethyl)-5-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-(2-phenylethyl)-5-{[2-(2-pyridinyl)-1-pyrrolidinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2115936
• LogD (pH = 7.4): 4.2256746
• Log P: 4.2258573
• Molar Refractivity: 114.5783 cm^3
• Polarizability: 45.12684 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.71
• LOG S: -6.16
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5