{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine

• ChemBase ID: 460994
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1c(onc1CC1CC1)CN(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: CN(Cc1onc(n1)CC1CC1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H21N3O3/c1-20(10-17-18-16(19-23-17)8-12-6-7-12)9-13-11-21-14-4-2-3-5-15(14)22-13/h2-5,12-13H,6-11H2,1H3
• InChIKey: JWVINOBMYOYVQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine
• IUPAC Traditional name: {[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)methylamine
• Synonyms: 1-[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8782016
• LogD (pH = 7.4): 2.5776637
• Log P: 2.600453
• Molar Refractivity: 85.8591 cm^3
• Polarizability: 32.967438 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.53
• LOG S: -2.22
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 6