(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(ethyl)[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase ID: 851973
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: n1(nccc1)CCN(Cc1cc2c(OCCO2)cc1)CC
• Canonical SMILES: CCN(Cc1ccc2c(c1)OCCO2)CCn1cccn1
• InChI: InChI=1S/C16H21N3O2/c1-2-18(8-9-19-7-3-6-17-19)13-14-4-5-15-16(12-14)21-11-10-20-15/h3-7,12H,2,8-11,13H2,1H3
• InChIKey: IKWCSKQXZDEVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(ethyl)[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC Traditional name: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(ethyl)[2-(pyrazol-1-yl)ethyl]amine
• Synonyms: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethyl[2-(1H-pyrazol-1-yl)ethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.82676727
• LogD (pH = 7.4): 0.93108255
• Log P: 2.014164
• Molar Refractivity: 93.2991 cm^3
• Polarizability: 31.687 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -2.71
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 6