4-(1H-1,2,3-benzotriazole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase ID: 327536
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CC(CN3CCCC3)(O)COCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H23N5O3/c23-16(13-3-4-14-15(9-13)19-20-18-14)22-7-8-25-12-17(24,11-22)10-21-5-1-2-6-21/h3-4,9,24H,1-2,5-8,10-12H2,(H,18,19,20)
• InChIKey: GGDZLJCLRKSRBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,3-benzotriazole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-(1H-1,2,3-benzotriazole-5-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• Synonyms: 4-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.144077
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1142879
• LogD (pH = 7.4): -1.5922513
• Log P: -1.0047115
• Molar Refractivity: 93.4166 cm^3
• Polarizability: 36.41657 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 94.58 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 2
• Log P: 0.18
• LOG S: -2.17