1-(1H-indol-7-ylmethyl)-4-(oxan-4-yl)-1,4-diazepan-6-ol

• ChemBase ID: 499901
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(CC(CN(Cc2c3[nH]ccc3ccc2)CC1)O)C1CCOCC1
• Canonical SMILES: OC1CN(CCN(C1)C1CCOCC1)Cc1cccc2c1[nH]cc2
• InChI: InChI=1S/C19H27N3O2/c23-18-13-21(8-9-22(14-18)17-5-10-24-11-6-17)12-16-3-1-2-15-4-7-20-19(15)16/h1-4,7,17-18,20,23H,5-6,8-14H2
• InChIKey: IENPPZANJIUVEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-7-ylmethyl)-4-(oxan-4-yl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(1H-indol-7-ylmethyl)-4-(oxan-4-yl)-1,4-diazepan-6-ol
• Synonyms: 1-(1H-indol-7-ylmethyl)-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.50472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4839323
• LogD (pH = 7.4): -1.068759
• Log P: 1.1913753
• Molar Refractivity: 96.1753 cm^3
• Polarizability: 38.713287 Å^3
• Polar Surface Area: 51.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.65
• LOG S: -2.86
• Polar Surface Area: 51.73 Å^2
• Rotatable Bonds: 3