(4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

• ChemBase ID: 833608
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C17H20N4O3/c22-11-12-4-5-14-13(9-12)10-20(7-8-24-14)17(23)16-19-18-15-3-1-2-6-21(15)16/h4-5,9,22H,1-3,6-8,10-11H2
• InChIKey: SWGXWLOBJJFKHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol
• IUPAC Traditional name: (4-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanol
• Synonyms: [4-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21603177
• LogD (pH = 7.4): 0.21610013
• Log P: 0.216101
• Molar Refractivity: 90.3344 cm^3
• Polarizability: 33.1599 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.44
• LOG S: -2.53
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2