1-(4-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-2-methoxyphenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 656568
• Molecular Formular: C24H32N2O3
• Molecular Mass: 396.52248
• Monoisotopic Mass: 396.24129289
• SMILES: N1(CC(COc2c(cc(CNC3Cc4c(C3)cccc4)cc2)OC)O)CCCC1
• Canonical SMILES: COc1cc(CNC2Cc3c(C2)cccc3)ccc1OCC(CN1CCCC1)O
• InChI: InChI=1S/C24H32N2O3/c1-28-24-12-18(15-25-21-13-19-6-2-3-7-20(19)14-21)8-9-23(24)29-17-22(27)16-26-10-4-5-11-26/h2-3,6-9,12,21-22,25,27H,4-5,10-11,13-17H2,1H3
• InChIKey: YJGFOGAMXPXCEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-2-methoxyphenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-{4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenoxy}-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-{4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenoxy}-3-(1-pyrrolidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078965
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.178801
• LogD (pH = 7.4): -0.5124778
• Log P: 3.1231492
• Molar Refractivity: 116.1024 cm^3
• Polarizability: 45.43729 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.07
• LOG S: -3.35
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 8