2-cyclopropyl-6-{2-[2-(pyridin-2-yl)ethyl]piperidine-1-carbonyl}-1,3-benzoxazole

• ChemBase ID: 363823
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1(nc2c(o1)cc(C(=O)N1C(CCc3ncccc3)CCCC1)cc2)C1CC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)c1ccc2c(c1)oc(n2)C1CC1
• InChI: InChI=1S/C23H25N3O2/c27-23(17-9-12-20-21(15-17)28-22(25-20)16-7-8-16)26-14-4-2-6-19(26)11-10-18-5-1-3-13-24-18/h1,3,5,9,12-13,15-16,19H,2,4,6-8,10-11,14H2
• InChIKey: POHUUGCOXLUGOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.497446
• LogD (pH = 7.4): 3.5441666
• Log P: 3.5447986
• Molar Refractivity: 106.6349 cm^3
• Polarizability: 42.23652 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: 3.05
• LOG S: -5.36
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5