1-[3-(furan-2-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ylmethyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase ID: 555290
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: n1c(nn(c1CN1Cc2c(OCC1)cccc2)CC(O)CC)c1occc1
• Canonical SMILES: CCC(Cn1nc(nc1CN1CCOc2c(C1)cccc2)c1ccco1)O
• InChI: InChI=1S/C20H24N4O3/c1-2-16(25)13-24-19(21-20(22-24)18-8-5-10-26-18)14-23-9-11-27-17-7-4-3-6-15(17)12-23/h3-8,10,16,25H,2,9,11-14H2,1H3
• InChIKey: RFKPNSVZBTUOLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(furan-2-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ylmethyl)-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC Traditional name: 1-[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-2-ol
• Synonyms: 1-[5-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylmethyl)-3-(2-furyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.723224
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3576496
• LogD (pH = 7.4): 2.7424788
• Log P: 2.7504482
• Molar Refractivity: 124.1491 cm^3
• Polarizability: 39.748398 Å^3
• Polar Surface Area: 76.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.7
• LOG S: -3.18
• Polar Surface Area: 76.55 Å^2
• Rotatable Bonds: 6