[4-(1H-1,2,3-benzotriazole-5-carbonyl)-1,4-oxazepan-6-yl]methanol

• ChemBase ID: 606700
• Molecular Formular: C13H16N4O3
• Molecular Mass: 276.29114
• Monoisotopic Mass: 276.12224039
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CC(COCC1)CO)c2
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C13H16N4O3/c18-7-9-6-17(3-4-20-8-9)13(19)10-1-2-11-12(5-10)15-16-14-11/h1-2,5,9,18H,3-4,6-8H2,(H,14,15,16)
• InChIKey: MGKYASZSFAHBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-1,2,3-benzotriazole-5-carbonyl)-1,4-oxazepan-6-yl]methanol
• IUPAC Traditional name: [4-(1H-1,2,3-benzotriazole-5-carbonyl)-1,4-oxazepan-6-yl]methanol
• Synonyms: [4-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-1,4-oxazepan-6-yl]methanol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 8.206062
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.25637597
• LogD (pH = 7.4): -0.3169533
• Log P: -0.255542
• Molar Refractivity: 72.8541 cm^3
• Polarizability: 28.265163 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 2

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.07
• LOG S: -1.61
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 2