1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 855757
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H27N3O3/c1-25-19-13-21-20(26-10-11-27-21)12-18(19)16-24-7-3-6-23(8-9-24)15-17-4-2-5-22-14-17/h2,4-5,12-14H,3,6-11,15-16H2,1H3
• InChIKey: DDUIDDFCKSXOPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1708214
• LogD (pH = 7.4): 0.60744333
• Log P: 1.6839838
• Molar Refractivity: 105.3925 cm^3
• Polarizability: 41.055943 Å^3
• Polar Surface Area: 47.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.17
• LOG S: -0.58
• Polar Surface Area: 47.06 Å^2
• Rotatable Bonds: 5