N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase ID: 862830
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H21N3O2/c1-19-10-14(9-18-19)12-20(15-3-4-15)11-13-2-5-16-17(8-13)22-7-6-21-16/h2,5,8-10,15H,3-4,6-7,11-12H2,1H3
• InChIKey: GAZRDCXRDUDLAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.09298253
• LogD (pH = 7.4): 1.5991049
• Log P: 2.045673
• Molar Refractivity: 96.2853 cm^3
• Polarizability: 32.796482 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.14
• LOG S: -2.2
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5