2-benzyl-5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 748391
• Molecular Formular: C22H19N3O2S
• Molecular Mass: 389.47016
• Monoisotopic Mass: 389.11979786
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)Cc2ccccc2)C(c2nccs2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1ccc2c(c1)nc(o2)Cc1ccccc1
• InChI: InChI=1S/C22H19N3O2S/c26-22(25-11-4-7-18(25)21-23-10-12-28-21)16-8-9-19-17(14-16)24-20(27-19)13-15-5-2-1-3-6-15/h1-3,5-6,8-10,12,14,18H,4,7,11,13H2
• InChIKey: YHLFTRNFJKTMFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6492827
• LogD (pH = 7.4): 3.6494465
• Log P: 3.6494484
• Molar Refractivity: 107.1918 cm^3
• Polarizability: 42.017273 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.4
• LOG S: -5.31
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4