6-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-cyclopropyl-1,3-benzoxazole

• ChemBase ID: 340192
• Molecular Formular: C23H21N3O3
• Molecular Mass: 387.43114
• Monoisotopic Mass: 387.15829155
• SMILES: c1(nc2c(o1)cccc2)C1CN(C(=O)c2cc3oc(nc3cc2)C2CC2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CC1)N1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H21N3O3/c27-23(15-9-10-18-20(12-15)29-21(25-18)14-7-8-14)26-11-3-4-16(13-26)22-24-17-5-1-2-6-19(17)28-22/h1-2,5-6,9-10,12,14,16H,3-4,7-8,11,13H2
• InChIKey: HCKGENYKXUCTOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-cyclopropyl-1,3-benzoxazole
• IUPAC Traditional name: 6-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-2-cyclopropyl-1,3-benzoxazole
• Synonyms: 6-{[3-(1,3-benzoxazol-2-yl)-1-piperidinyl]carbonyl}-2-cyclopropyl-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.416009
• LogD (pH = 7.4): 3.4160128
• Log P: 3.4160128
• Molar Refractivity: 106.1828 cm^3
• Polarizability: 42.94748 Å^3
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.68
• LOG S: -5.94
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 3