2-{1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}-1,3-benzoxazole

• ChemBase ID: 554702
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N1CCC(c2nc3c(o2)cccc3)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)N1CCC(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H23N5O3/c26-20(17-13-25(23-22-17)12-15-4-3-11-27-15)24-9-7-14(8-10-24)19-21-16-5-1-2-6-18(16)28-19/h1-2,5-6,13-15H,3-4,7-12H2
• InChIKey: SDMULEAQBAGYSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}-1,3-benzoxazole
• IUPAC Traditional name: 2-{1-[1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}-1,3-benzoxazole
• Synonyms: 2-(1-{[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8620474
• LogD (pH = 7.4): 1.8620483
• Log P: 1.8620483
• Molar Refractivity: 112.9749 cm^3
• Polarizability: 39.785152 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.44
• LOG S: -4.17
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 4