2-[3-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase ID: 351922
• Molecular Formular: C23H26FN3O2
• Molecular Mass: 395.4698432
• Monoisotopic Mass: 395.20090531
• SMILES: n1(cc(c2c1cccc2)CN(Cc1ccc(F)cc1)CC1OCCC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cc(c2c1cccc2)CN(Cc1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C23H26FN3O2/c24-19-9-7-17(8-10-19)12-26(15-20-4-3-11-29-20)13-18-14-27(16-23(25)28)22-6-2-1-5-21(18)22/h1-2,5-10,14,20H,3-4,11-13,15-16H2,(H2,25,28)
• InChIKey: PECIXFWSVBSYBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC Traditional name: 2-[3-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)indol-1-yl]acetamide
• Synonyms: 2-(3-{[(4-fluorobenzyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}-1H-indol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.914526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2630785
• LogD (pH = 7.4): 2.000983
• Log P: 3.1938853
• Molar Refractivity: 111.5744 cm^3
• Polarizability: 44.038765 Å^3
• Polar Surface Area: 60.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.63
• LOG S: -5.18
• Polar Surface Area: 60.49 Å^2
• Rotatable Bonds: 8