3-[3-({[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 353513
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: n1(cc(c2c1cccc2)CNCc1c(cc2c(c1)OCCO2)OC)CCC(=O)N
• Canonical SMILES: COc1cc2OCCOc2cc1CNCc1cn(c2c1cccc2)CCC(=O)N
• InChI: InChI=1S/C22H25N3O4/c1-27-19-11-21-20(28-8-9-29-21)10-15(19)12-24-13-16-14-25(7-6-22(23)26)18-5-3-2-4-17(16)18/h2-5,10-11,14,24H,6-9,12-13H2,1H3,(H2,23,26)
• InChIKey: DSIJNPATRBKXKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-[3-({[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.553263
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.94749695
• LogD (pH = 7.4): 0.73235816
• Log P: 1.8420205
• Molar Refractivity: 109.9286 cm^3
• Polarizability: 43.8829 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.94
• LOG S: -3.74
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8