4-(hydroxymethyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]azepan-4-ol

• ChemBase ID: 380075
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: n1c(oc(n1)CN1CCC(O)(CO)CCC1)c1ccccc1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C16H21N3O3/c20-12-16(21)7-4-9-19(10-8-16)11-14-17-18-15(22-14)13-5-2-1-3-6-13/h1-3,5-6,20-21H,4,7-12H2
• InChIKey: YMYBQUBBZUZVEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]azepan-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]azepan-4-ol
• Synonyms: 4-(hydroxymethyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.836428
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9088224
• LogD (pH = 7.4): -0.27976015
• Log P: 0.063107975
• Molar Refractivity: 94.5057 cm^3
• Polarizability: 32.48957 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.34
• LOG S: -0.11
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 4