2-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidin-3-yl)-1,3-benzoxazole

• ChemBase ID: 830622
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)N1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H23N5O2/c26-20(18-23-22-17-10-2-1-5-12-25(17)18)24-11-6-7-14(13-24)19-21-15-8-3-4-9-16(15)27-19/h3-4,8-9,14H,1-2,5-7,10-13H2
• InChIKey: FDGJXYFIGMZNQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidin-3-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidin-3-yl)-1,3-benzoxazole
• Synonyms: 3-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]carbonyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.927966
• LogD (pH = 7.4): 1.9280356
• Log P: 1.9280365
• Molar Refractivity: 101.7607 cm^3
• Polarizability: 39.00422 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.95
• LOG S: -3.53
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 2