2-{1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]pyrrolidin-2-yl}-1,3-benzothiazole

• ChemBase ID: 638426
• Molecular Formular: C23H21N3O2S
• Molecular Mass: 403.49674
• Monoisotopic Mass: 403.13544793
• SMILES: c1(C(=O)N2C(c3nc4c(s3)cccc4)CCC2)onc(c1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCCC1c1nc2c(s1)cccc2)c1onc(c1)CCc1ccccc1
• InChI: InChI=1S/C23H21N3O2S/c27-23(20-15-17(25-28-20)13-12-16-7-2-1-3-8-16)26-14-6-10-19(26)22-24-18-9-4-5-11-21(18)29-22/h1-5,7-9,11,15,19H,6,10,12-14H2
• InChIKey: ORZDNERICKYWLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]pyrrolidin-2-yl}-1,3-benzothiazole
• IUPAC Traditional name: 2-{1-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]pyrrolidin-2-yl}-1,3-benzothiazole
• Synonyms: 2-(1-{[3-(2-phenylethyl)-5-isoxazolyl]carbonyl}-2-pyrrolidinyl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.521639
• LogD (pH = 7.4): 4.5216823
• Log P: 4.5216827
• Molar Refractivity: 112.4603 cm^3
• Polarizability: 43.797626 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: 4.3
• LOG S: -6.39
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5