2-cyclopropyl-6-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 854958
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(nc2c(o1)cc(C(=O)N1CC(OCc3ncccc3)CCC1)cc2)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CC1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C22H23N3O3/c26-22(16-8-9-19-20(12-16)28-21(24-19)15-6-7-15)25-11-3-5-18(13-25)27-14-17-4-1-2-10-23-17/h1-2,4,8-10,12,15,18H,3,5-7,11,13-14H2
• InChIKey: WIHSOVMZYZZQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5194378
• LogD (pH = 7.4): 2.5274768
• Log P: 2.5275805
• Molar Refractivity: 103.623 cm^3
• Polarizability: 41.079754 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.13
• LOG S: -4.61
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5