1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 592139
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: O1c2c(cc(CN3CCN(Cc4ccncc4)CCC3)cc2)CC1C
• Canonical SMILES: CC1Cc2c(O1)ccc(c2)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O/c1-17-13-20-14-19(3-4-21(20)25-17)16-24-10-2-9-23(11-12-24)15-18-5-7-22-8-6-18/h3-8,14,17H,2,9-13,15-16H2,1H3
• InChIKey: YWSFRDLXHLUIFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• Synonyms: 1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4-(4-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6112673
• LogD (pH = 7.4): 1.1139892
• Log P: 2.6273148
• Molar Refractivity: 102.1635 cm^3
• Polarizability: 39.650734 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: 2.07
• LOG S: -1.12
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4