3-(1H-1,2,3-benzotriazol-1-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase ID: 362172
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: n1nc2c(n1CCC(=O)N1CC(COCC1)CO)cccc2
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C15H20N4O3/c20-10-12-9-18(7-8-22-11-12)15(21)5-6-19-14-4-2-1-3-13(14)16-17-19/h1-4,12,20H,5-11H2
• InChIKey: KCIRIDZDWAVWQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
• Synonyms: {4-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-1,4-oxazepan-6-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.357741
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07445704
• LogD (pH = 7.4): -0.07445288
• Log P: -0.07445282
• Molar Refractivity: 91.5979 cm^3
• Polarizability: 32.1458 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.24
• LOG S: -2.94
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4