{[3-(3-fluorophenyl)oxolan-3-yl]methyl}[(2-methyl-1H-indol-5-yl)methyl]amine

• ChemBase ID: 504893
• Molecular Formular: C21H23FN2O
• Molecular Mass: 338.4185232
• Monoisotopic Mass: 338.17944159
• SMILES: [nH]1c(cc2c1ccc(c2)CNCC1(c2cc(F)ccc2)COCC1)C
• Canonical SMILES: Fc1cccc(c1)C1(CNCc2ccc3c(c2)cc([nH]3)C)COCC1
• InChI: InChI=1S/C21H23FN2O/c1-15-9-17-10-16(5-6-20(17)24-15)12-23-13-21(7-8-25-14-21)18-3-2-4-19(22)11-18/h2-6,9-11,23-24H,7-8,12-14H2,1H3
• InChIKey: NPWZAWNPIMGBGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(3-fluorophenyl)oxolan-3-yl]methyl}[(2-methyl-1H-indol-5-yl)methyl]amine
• IUPAC Traditional name: {[3-(3-fluorophenyl)oxolan-3-yl]methyl}[(2-methyl-1H-indol-5-yl)methyl]amine
• Synonyms: 1-[3-(3-fluorophenyl)tetrahydro-3-furanyl]-N-[(2-methyl-1H-indol-5-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.587666
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.41828272
• LogD (pH = 7.4): 1.3383493
• Log P: 3.6175504
• Molar Refractivity: 98.7902 cm^3
• Polarizability: 39.008606 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.52
• LOG S: -3.67
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 5