2-(propan-2-yl)-5-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 658272
• Molecular Formular: C21H22N2O3S
• Molecular Mass: 382.47598
• Monoisotopic Mass: 382.13511357
• SMILES: n1c(oc2c1cc(C(=O)N1CC(C(=O)c3sccc3)CCC1)cc2)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)C(C)C)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C21H22N2O3S/c1-13(2)20-22-16-11-14(7-8-17(16)26-20)21(25)23-9-3-5-15(12-23)19(24)18-6-4-10-27-18/h4,6-8,10-11,13,15H,3,5,9,12H2,1-2H3
• InChIKey: HVWMANQHPVTZMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-5-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-isopropyl-5-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: {1-[(2-isopropyl-1,3-benzoxazol-5-yl)carbonyl]-3-piperidinyl}(2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.248154
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.880582
• LogD (pH = 7.4): 3.8805833
• Log P: 3.8805833
• Molar Refractivity: 104.1719 cm^3
• Polarizability: 40.743366 Å^3
• Polar Surface Area: 63.41 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: 3.73
• LOG S: -4.93
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 3