N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(pyridin-4-yl)propanamide

• ChemBase ID: 694998
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: c1(c(cc2c(c1)CCC2)OC)CNC(=O)CCc1ccncc1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)CCc1ccncc1
• InChI: InChI=1S/C19H22N2O2/c1-23-18-12-16-4-2-3-15(16)11-17(18)13-21-19(22)6-5-14-7-9-20-10-8-14/h7-12H,2-6,13H2,1H3,(H,21,22)
• InChIKey: PYDKMWDSEAXXJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(pyridin-4-yl)propanamide
• IUPAC Traditional name: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(pyridin-4-yl)propanamide
• Synonyms: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-pyridin-4-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.340893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7125454
• LogD (pH = 7.4): 2.8273702
• Log P: 2.829111
• Molar Refractivity: 90.4856 cm^3
• Polarizability: 34.74997 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -2.22
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6