1-(2,3-dihydro-1H-inden-2-yl)-4-[(6-methoxypyridin-3-yl)methyl]-1,4-diazepane

• ChemBase ID: 423628
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: N1(C2Cc3c(C2)cccc3)CCN(Cc2cnc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cn1)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3O/c1-25-21-8-7-17(15-22-21)16-23-9-4-10-24(12-11-23)20-13-18-5-2-3-6-19(18)14-20/h2-3,5-8,15,20H,4,9-14,16H2,1H3
• InChIKey: UIOLQFCPKKSJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(6-methoxypyridin-3-yl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(6-methoxypyridin-3-yl)methyl]-1,4-diazepane
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(6-methoxypyridin-3-yl)methyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3070842
• LogD (pH = 7.4): 0.9660085
• Log P: 3.1536257
• Molar Refractivity: 102.4834 cm^3
• Polarizability: 39.57937 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -3.25
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4