N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 778805
• Molecular Formular: C23H22N6O2
• Molecular Mass: 414.45978
• Monoisotopic Mass: 414.18042397
• SMILES: n1c(nn2c1nccc2)C(=O)NCCN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(c1nc2n(n1)cccn2)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C23H22N6O2/c30-22(21-26-23-25-11-6-13-29(23)27-21)24-12-14-28-15-18-9-4-5-10-19(18)31-20(16-28)17-7-2-1-3-8-17/h1-11,13,20H,12,14-16H2,(H,24,30)
• InChIKey: HIXGPTNRQVVHCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.767111
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5445688
• LogD (pH = 7.4): 3.0340931
• Log P: 3.2453287
• Molar Refractivity: 128.6496 cm^3
• Polarizability: 44.22907 Å^3
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.51
• LOG S: -4.74
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 5